1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 342222
• 分子式: C24H27ClN2O3S
• 平均质量: 459.00078
• 单一同位素质量: 458.14309141
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC
• Canonical SMILES: COCc1n(CCc2ccccc2Cl)c(C)cc(=O)c1C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C24H27ClN2O3S/c1-16-14-21(28)23(24(29)26(3)17(2)22-10-7-13-31-22)20(15-30-4)27(16)12-11-18-8-5-6-9-19(18)25/h5-10,13-14,17H,11-12,15H2,1-4H3
• InChIKey: WVPXQFFKUFIEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-[1-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-[1-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-[1-(2-thienyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.49

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.555922
• LogD (pH = 7.4): 4.5559225
• Log P: 4.5559225
• 摩尔折射率: 128.6278 cm^3
• 极化性: 48.05415 Å^3
• 极化表面积: 49.85 Å^2