5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 499171
• Molecular Formular: C26H35N3O4
• Molecular Mass: 453.5738
• Monoisotopic Mass: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCc1c(OC)cccc1)C(=O)N1CCCCCC1
• Canonical SMILES: CCC(n1cc(C(=O)NCCc2ccccc2OC)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C26H35N3O4/c1-4-19(2)29-17-21(25(31)27-14-13-20-11-7-8-12-23(20)33-3)24(30)22(18-29)26(32)28-15-9-5-6-10-16-28/h7-8,11-12,17-19H,4-6,9-10,13-16H2,1-3H3,(H,27,31)
• InChIKey: KAEVQOJRLQGWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(butan-2-yl)-N-[2-(2-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-N-[2-(2-methoxyphenyl)ethyl]-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-sec-butyl-N-[2-(2-methoxyphenyl)ethyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.352578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3347309
• LogD (pH = 7.4): 3.334732
• Log P: 3.334732
• Molar Refractivity: 129.6594 cm^3
• Polarizability: 49.52365 Å^3
• Polar Surface Area: 78.95 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: 2.16
• LOG S: -5.77
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6