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ZINC01188633 N-[(E)-3-(azepan-1-yl)-1-(3,,4-dimethoxyphenyl)-3-oxoprop

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摘 要:ZINC01188633 N-[(E)-3-(azepan-1-yl)-1-(3,,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide,Canonical SMILES: COC1=C(C=C(C=C1)C=C(C(=O)N2CCCCCC2)NC(=O)C3=CC=CC=C3)OC,Isomeric SMILES: COC1=C(C=C(C=C1)\C=C(/C(=O)N2CCCCCC2)\NC(=O)C3=CC=CC=C3)OC,InChI: In
[Synonyms]
ZINC01188633
[Structure]
ZINC01188633 N-[(E)-3-(azepan-1-yl)-1-(3,,4-dimethoxyphenyl)-3-oxoprop

[ Properties Computed from Structure]
Molecular Weight408.49012 [g/mol]
Molecular FormulaC24H28N2O4
XLogP3.9
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count2
Exact Mass408.204907
MonoIsotopic Mass408.204907
Topological Polar Surface Area67.9
Heavy Atom Count30
Formal Charge0
Complexity592
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(E)-3-(azepan-1-yl)-1-(3,
4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
Canonical SMILES: COC1=C(C=C(C=C1)C=C(C(=O)N2CCCCCC2)NC(=O)C3=CC=CC=C3)OC
Isomeric SMILES: COC1=C(C=C(C=C1)\C=C(/C(=O)N2CCCCCC2)\NC(=O)C3=CC=CC=C3)OC
InChI: InChI=1/C24H28N2O4/c1-29-21-13-12-18(17-22(21)30-2)16-20(24(28)26-14-8-
3-4-9-15-26)25-23(27)19-10-6-5-7-11-19/h5-7,10-13,16-17H,3-4,8-9,
14-15H2,1-2H3,(H,25,27)/b20-16+/f/h25H

 
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