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

• ChemBase编号: 369798
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-cyclopropyl-N5-[(4-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-cyclopropyl-N5-[(4-methoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cycloheptyl-1-cyclopropyl-N'-(4-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.716648
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9409578
• LogD (pH = 7.4): 2.9409583
• Log P: 2.9409583
• 摩尔折射率: 122.3997 cm^3
• 极化性: 46.957394 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -6.75
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6