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Chemical ID: 6041947
Chemical ID:
6041947
Name [?]:
N-(1,2-dimethylpropyl)-4-(9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-butanamide
SMILES [?]:
CC(C)C(C)NC(=O)CCCN1c2ccccc2OCC1=O
InChi [?]:
InChI=1/C17H24N2O3/c1-12(2)13(3)18-16(20)9-6-10-19-14-7-4-5-8-15(14)22-11-17(19)21/h4-5,7-8,12-13H,6,9-11H2,1-3H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,5,15,16,10,14,17,9,11,20,2,4,13,18,7,21,6,12,8,22,19/E:(1,2)/rA:22cCCCCCNCOCCCNCCCCCCOCCO/rB:s1;s2;s2;s4;s4;s6;d7;s7;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s12s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24N2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.55107 |
Area: | 526.861 |
Solvation: | -3.62046 |
Coulombic: | -45.8209 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 304.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.02 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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