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Chemical ID: 6042420
Chemical ID:
6042420
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[8-(1,1-dimethylpropyl)-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl]methyl]benzamide
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)NCCc4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C31H36N2O5/c1-6-31(2,3)24-12-14-26-25(18-24)33(29(34)20-38-26)19-22-7-10-23(11-8-22)30(35)32-16-15-21-9-13-27(36-4)28(17-21)37-5/h7-14,17-18H,6,15-16,19-20H2,1-5H3,(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,4,5,38,36,2,19,23,30,20,22,7,31,8,28,27,34,11,17,15,29,18,21,6,10,9,32,33,13,24,3,26,12,14,25,37,35,16/E:(2,3)(7,8)(10,11)/rA:38nCCCCCCCCCCCNCOCOCCCCCCCCONCCCCCCCCOCOC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s27;s28;s29;d30;s31;d32;d29s33;s33;s35;s32;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H36N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3542 |
Area: | 790.538 |
Solvation: | -7.40922 |
Coulombic: | -63.4241 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 516.628 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.73 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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