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

• ChemBase ID: 525282
• Molecular Formular: C24H29F2N3O3
• Molecular Mass: 445.5021664
• Monoisotopic Mass: 445.21769824
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1c(cc(cc1)F)F)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccc(cc2F)F)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C24H29F2N3O3/c1-16(2)13-28-14-19(23(31)27-12-17-7-8-18(25)11-21(17)26)22(30)20(15-28)24(32)29-9-5-3-4-6-10-29/h7-8,11,14-16H,3-6,9-10,12-13H2,1-2H3,(H,27,31)
• InChIKey: CIFKVOUWWNIHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022419
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4375427
• LogD (pH = 7.4): 3.4375436
• Log P: 3.4375436
• Molar Refractivity: 118.9268 cm^3
• Polarizability: 44.551712 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: 2.48
• LOG S: -6.28
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5