N3-cycloheptyl-N5-[(2,3-dimethoxyphenyl)methyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 836108
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1c(c(OC)ccc1)OC)C(=O)NC1CCCCCC1
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C
• InChI: InChI=1S/C26H35N3O5/c1-17(2)29-15-20(25(31)27-14-18-10-9-13-22(33-3)24(18)34-4)23(30)21(16-29)26(32)28-19-11-7-5-6-8-12-19/h9-10,13,15-17,19H,5-8,11-12,14H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: CKVQIFUJFOCNCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6259165
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.091105
• LogD (pH = 7.4): 3.0911055
• Log P: 3.0911055
• 摩尔折射率: 130.8191 cm^3
• 极化性: 50.212055 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: 2.38
• LOG S: -6.35
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 5