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Chemical ID: 6041884
Chemical ID:
6041884
Name [?]:
4-(4-oxo-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)-N-[2-(1-piperidyl)ethyl]butanamide
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)NCCN3CCCCC3
InChi [?]:
InChI=1/C23H35N3O3/c1-23(2,3)18-9-10-20-19(16-18)26(22(28)17-29-20)14-7-8-21(27)24-11-15-25-12-5-4-6-13-25/h9-10,16H,4-8,11-15,17H2,1-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,27,26,28,17,18,6,7,22,25,29,16,23,10,14,5,9,8,19,12,2,21,24,11,20,13,15/E:(1,2,3)(5,6)(12,13)/rA:29nCCCCCCCCCCNCOCOCCCCONCCNCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;s17;s18;d19;s19;s21;s22;s23;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H35N3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2836 |
Area: | 665.28 |
Solvation: | -4.34836 |
Coulombic: | -50.51 |
Bond Count [?]
All: | 31 |
Single: | 26 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.542 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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