1-cyclohexyl-N3-cyclopropyl-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 827658
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1c(C)cccc1)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1)NCc1ccccc1C
• InChI: InChI=1S/C24H29N3O3/c1-16-7-5-6-8-17(16)13-25-23(29)20-14-27(19-9-3-2-4-10-19)15-21(22(20)28)24(30)26-18-11-12-18/h5-8,14-15,18-19H,2-4,9-13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: PFYPKAFEOGKEHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-cyclopropyl-N5-[(2-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-cyclopropyl-N5-[(2-methylphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N-cyclopropyl-N'-(2-methylbenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.851956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.167482
• LogD (pH = 7.4): 3.1674821
• Log P: 3.1674821
• 摩尔折射率: 116.3767 cm^3
• 极化性: 44.35555 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -7.18
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6