N3-cycloheptyl-1-cyclopropyl-N5-[(4-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 369798
• Molecular Formular: C25H31N3O4
• Molecular Mass: 437.53134
• Monoisotopic Mass: 437.23145649
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccc(cc1)OC)C(=O)NC1CCCCCC1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C25H31N3O4/c1-32-20-12-8-17(9-13-20)14-26-24(30)21-15-28(19-10-11-19)16-22(23(21)29)25(31)27-18-6-4-2-3-5-7-18/h8-9,12-13,15-16,18-19H,2-7,10-11,14H2,1H3,(H,26,30)(H,27,31)
• InChIKey: ACMUMJDOKHJFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cycloheptyl-1-cyclopropyl-N5-[(4-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cycloheptyl-1-cyclopropyl-N5-[(4-methoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cycloheptyl-1-cyclopropyl-N'-(4-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.716648
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9409578
• LogD (pH = 7.4): 2.9409583
• Log P: 2.9409583
• Molar Refractivity: 122.3997 cm^3
• Polarizability: 46.957394 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.16
• LOG S: -6.75
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6