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

• ChemBase编号: 483929
• 分子式: C25H31N3O5
• 平均质量: 453.53074
• 单一同位素质量: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1c(c(OC)ccc1)OC)C(=O)NC1CC1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C25H31N3O5/c1-32-21-10-6-7-16(23(21)33-2)13-26-24(30)19-14-28(18-8-4-3-5-9-18)15-20(22(19)29)25(31)27-17-11-12-17/h6-7,10,14-15,17-18H,3-5,8-9,11-13H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: DKBHGFKJIMIJAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57831
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.338718
• LogD (pH = 7.4): 2.3387182
• Log P: 2.3387184
• 摩尔折射率: 124.2619 cm^3
• 极化性: 47.653202 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -6.24
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6