(2E)-3-(2-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}prop-2-enamide

• ChemBase ID: 690373
• Molecular Formular: C28H28ClN3O3
• Molecular Mass: 489.99322
• Monoisotopic Mass: 489.18191945
• SMILES: N(C(=O)/C=C/c1c(Cl)cccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: O=C1NCCCC[C@@H]1N(C(=O)/C=C/c1ccccc1Cl)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C28H28ClN3O3/c29-25-9-2-1-7-22(25)13-16-27(33)32(26-10-4-6-18-31-28(26)34)19-21-11-14-24(15-12-21)35-20-23-8-3-5-17-30-23/h1-3,5,7-9,11-17,26H,4,6,10,18-20H2,(H,31,34)/b16-13+/t26-/m0/s1
• InChIKey: ZFOIUWJPGCYQKH-KWAUPFKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(2-chlorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(2-chlorophenyl)-N-[(3S)-2-oxo-3-azepanyl]-N-[4-(2-pyridinylmethoxy)benzyl]acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.37172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4847794
• LogD (pH = 7.4): 4.4925537
• Log P: 4.492654
• Molar Refractivity: 137.1804 cm^3
• Polarizability: 52.93059 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.74
• LOG S: -5.43
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8