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

• ChemBase ID: 443441
• Molecular Formular: C28H28FN3O3
• Molecular Mass: 473.5386232
• Monoisotopic Mass: 473.21146999
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)([C@@H]1C(=O)NCCCC1)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: Fc1cccc(c1)/C=C/C(=O)N([C@H]1CCCCNC1=O)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C28H28FN3O3/c29-23-7-5-6-21(18-23)12-15-27(33)32(26-9-2-4-17-31-28(26)34)19-22-10-13-25(14-11-22)35-20-24-8-1-3-16-30-24/h1,3,5-8,10-16,18,26H,2,4,9,17,19-20H2,(H,31,34)/b15-12+/t26-/m0/s1
• InChIKey: UTYAHIHMHCRWPS-UMEWRJQLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.376431
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0234365
• LogD (pH = 7.4): 4.031211
• Log P: 4.0313115
• Molar Refractivity: 132.592 cm^3
• Polarizability: 50.7164 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: 4.17
• LOG S: -5.19
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8