N3-[2-(3-chlorophenyl)ethyl]-N5-cyclohexyl-1-(2-methoxyethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 788595
• 分子式: C24H30ClN3O4
• 平均质量: 459.9657
• 单一同位素质量: 459.19248414
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1cc(Cl)ccc1)C(=O)NC1CCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCCc2cccc(c2)Cl)c(=O)c(c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C24H30ClN3O4/c1-32-13-12-28-15-20(23(30)26-11-10-17-6-5-7-18(25)14-17)22(29)21(16-28)24(31)27-19-8-3-2-4-9-19/h5-7,14-16,19H,2-4,8-13H2,1H3,(H,26,30)(H,27,31)
• InChIKey: DXGJDXQIKSNJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.526293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0342262
• LogD (pH = 7.4): 3.0342267
• Log P: 3.0342267
• 摩尔折射率: 124.7276 cm^3
• 极化性: 47.750435 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -7.15
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 8