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Chemical ID: 6807078
Chemical ID:
6807078
Name [?]:
N-(2,3-dimethylcyclohexyl)-4-(8-methyl-4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-butanamide
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NC3CCCC(C3C)C
InChi [?]:
InChI=1/C21H30N2O3/c1-14-9-10-19-18(12-14)23(21(25)13-26-19)11-5-8-20(24)22-17-7-4-6-15(2)16(17)3/h9-10,12,15-17H,4-8,11,13H2,1-3H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,25,21,14,22,20,15,3,4,13,7,11,2,23,24,19,6,5,16,9,18,8,17,10,12/rA:26cCCCCCCCNCOCOCCCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s19s23;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H30N2O3 |
All Atoms: | 56 |
Heavy Atoms: | 26 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.0595 |
Area: | 593.716 |
Solvation: | -3.78336 |
Coulombic: | -46.0724 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.475 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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