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Chemical ID: 7037981
Chemical ID:
7037981
Name [?]:
N-[(4-isopropoxy-3-methoxy-phenyl)-(3-methylbenzoyl)amino-methyl]-3-methyl-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)NC(c2ccc(c(c2)OC)OC(C)C)NC(=O)c3cccc(c3)C
InChi [?]:
InChI=1/C27H30N2O4/c1-17(2)33-23-13-12-20(16-24(23)32-5)25(28-26(30)21-10-6-8-18(3)14-21)29-27(31)22-11-7-9-19(4)15-22/h6-17,25H,1-5H3,(H,28,30)(H,29,31)
InChi Info:
AuxInfo=1/1/N:22,23,1,33,19,4,29,3,30,5,28,13,14,7,32,17,21,2,31,12,6,27,15,16,11,8,25,10,24,9,26,18,20/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(18,19)(21,22)(26,27)(28,29)(30,31)/gE:(1,2)/rA:33cCCCCCCCCONCCCCCCCOCOCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;s21;s11;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N2O4 |
All Atoms: | 63 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2849 |
Area: | 712.807 |
Solvation: | -6.53528 |
Coulombic: | -59.969 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 446.538 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.91 |
LogP (Chemaxon): | 5.01 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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