5-(azepane-1-carbonyl)-N-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 473035
• Molecular Formular: C29H35N3O4
• Molecular Mass: 489.6059
• Monoisotopic Mass: 489.26275662
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCCC1)cccc2
• InChI: InChI=1S/C29H35N3O4/c1-20(2)17-31-18-24(27(33)25(19-31)29(35)32-14-8-4-5-9-15-32)28(34)30-16-23-22-11-7-6-10-21(22)12-13-26(23)36-3/h6-7,10-13,18-20H,4-5,8-9,14-17H2,1-3H3,(H,30,34)
• InChIKey: BFHLYAUXULXYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-N-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-[(2-methoxynaphthalen-1-yl)methyl]-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-isobutyl-N-[(2-methoxy-1-naphthyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.230624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9839444
• LogD (pH = 7.4): 3.9839454
• Log P: 3.9839454
• Molar Refractivity: 141.4074 cm^3
• Polarizability: 55.17994 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -6.46
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5