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

• ChemBase编号: 715261
• 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)CCc1cc(Cl)ccc1)COC)C(=O)NCc1cscc1
• Canonical SMILES: COCc1c(C(=O)NCc2cscc2)c(=O)cc(n1CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C22H23ClN2O3S/c1-15-10-20(26)21(22(27)24-12-17-7-9-29-14-17)19(13-28-2)25(15)8-6-16-4-3-5-18(23)11-16/h3-5,7,9-11,14H,6,8,12-13H2,1-2H3,(H,24,27)
• InChIKey: BCPGTELZZUEFNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.398284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.783232
• LogD (pH = 7.4): 3.7832322
• Log P: 3.7832322
• 摩尔折射率: 119.5282 cm^3
• 极化性: 44.37772 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: -5.97
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 7