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

• ChemBase编号: 630723
• 分子式: C22H23ClN2O3S
• 平均质量: 430.94762
• 单一同位素质量: 430.11179129
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCc1sccc1
• Canonical SMILES: COCc1n(CCc2ccccc2Cl)c(C)cc(=O)c1C(=O)NCc1cccs1
• InChI: InChI=1S/C22H23ClN2O3S/c1-15-12-20(26)21(22(27)24-13-17-7-5-11-29-17)19(14-28-2)25(15)10-9-16-6-3-4-8-18(16)23/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,27)
• InChIKey: RQZNIOSIWXQRBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2819605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9156713
• LogD (pH = 7.4): 3.915671
• Log P: 3.9156716
• 摩尔折射率: 119.3123 cm^3
• 极化性: 44.381004 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.52
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7