1-benzyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 336154
• Molecular Formular: C29H33N3O3
• Molecular Mass: 471.59062
• Monoisotopic Mass: 471.25219193
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C29H33N3O3/c1-21(2)30-28(34)25-19-31(18-22-10-5-3-6-11-22)20-26(27(25)33)29(35)32-16-9-14-24(15-17-32)23-12-7-4-8-13-23/h3-8,10-13,19-21,24H,9,14-18H2,1-2H3,(H,30,34)
• InChIKey: OEIYHYSYASNPJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-N-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-isopropyl-4-oxo-5-(4-phenylazepane-1-carbonyl)pyridine-3-carboxamide
• Synonyms: 1-benzyl-N-isopropyl-4-oxo-5-[(4-phenyl-1-azepanyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.280131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1020417
• LogD (pH = 7.4): 4.1020427
• Log P: 4.1020427
• Molar Refractivity: 138.5608 cm^3
• Polarizability: 52.914497 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -6.31
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5