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Chemical ID: 5916716
Chemical ID:
5916716
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2-methyl-benzamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)c3ccccc3C
InChi [?]:
InChI=1/C29H36N2O4S/c1-5-6-16-31(29(33)25-12-8-7-10-22(25)2)21-28(32)30(20-24-11-9-18-36-24)17-15-23-13-14-26(34-3)27(19-23)35-4/h7-14,18-19H,5-6,15-17,20-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,36,21,19,2,3,33,32,25,34,24,31,13,14,11,4,10,26,17,22,6,35,12,23,30,15,16,7,28,9,5,8,29,20,18,27/rA:36nCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8699 |
Area: | 785.075 |
Solvation: | -6.75695 |
Coulombic: | -51.3962 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 508.673 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.87 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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