(2E)-3-(2-chlorophenyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)prop-2-enamide

• ChemBase ID: 347892
• Molecular Formular: C26H27ClN2O2
• Molecular Mass: 434.95778
• Monoisotopic Mass: 434.17610579
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)(Cc1ccc(OCC(C)C)cc1)Cc1ccncc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)/C=C/c1ccccc1Cl)Cc1ccncc1)C
• InChI: InChI=1S/C26H27ClN2O2/c1-20(2)19-31-24-10-7-21(8-11-24)17-29(18-22-13-15-28-16-14-22)26(30)12-9-23-5-3-4-6-25(23)27/h3-16,20H,17-19H2,1-2H3/b12-9+
• InChIKey: AZXFOGBHGKSPCS-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-N-{[4-(2-methylpropoxy)phenyl]methyl}-N-(pyridin-4-ylmethyl)prop-2-enamide
• Synonyms: (2E)-3-(2-chlorophenyl)-N-(4-isobutoxybenzyl)-N-(4-pyridinylmethyl)acrylamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5888486
• LogD (pH = 7.4): 5.6968265
• Log P: 5.6984463
• Molar Refractivity: 126.756 cm^3
• Polarizability: 48.774708 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.62
• LOG S: -6.65
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8