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Chemical ID: 6042022
Chemical ID:
6042022
Name [?]:
N-(4-diethylamino-1-methyl-butyl)-4-[8-(1,1-dimethylpropyl)-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl]-butanamide
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NC(C)CCCN(CC)CC
InChi [?]:
InChI=1/C26H43N3O3/c1-7-26(5,6)21-14-15-23-22(18-21)29(25(31)19-32-23)17-11-13-24(30)27-20(4)12-10-16-28(8-2)9-3/h14-15,18,20H,7-13,16-17,19H2,1-6H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,30,32,24,4,5,2,29,31,26,18,25,19,7,8,27,17,11,15,23,6,10,9,20,13,3,22,28,12,21,14,16/E:(2,3)(5,6)(8,9)/rA:32cCCCCCCCCCCCNCOCOCCCCONCCCCCNCCCC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s23;s25;s26;s27;s28;s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H43N3O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5143 |
Area: | 757.443 |
Solvation: | -4.42179 |
Coulombic: | -51.166 |
Bond Count [?]
All: | 33 |
Single: | 28 |
Double: | 5 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 445.638 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.74 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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