1-benzyl-N-ethyl-4-oxo-5-(4-phenylazepane-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 835422
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c1-2-29-27(33)24-19-30(18-21-10-5-3-6-11-21)20-25(26(24)32)28(34)31-16-9-14-23(15-17-31)22-12-7-4-8-13-22/h3-8,10-13,19-20,23H,2,9,14-18H2,1H3,(H,29,33)
• InChIKey: FTLPOIFHULTKDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.353542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6854668
• LogD (pH = 7.4): 3.6854677
• Log P: 3.6854677
• Molar Refractivity: 134.142 cm^3
• Polarizability: 51.07155 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: 2.28
• LOG S: -6.11
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5