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

• ChemBase编号: 580368
• 分子式: C23H25ClN2O3S
• 平均质量: 444.9742
• 单一同位素质量: 444.12744135
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1cccc(c1)Cl)C)C(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C23H25ClN2O3S/c1-16-11-21(27)22(23(28)25(2)13-18-8-10-30-15-18)20(14-29-3)26(16)9-7-17-5-4-6-19(24)12-17/h4-6,8,10-12,15H,7,9,13-14H2,1-3H3
• InChIKey: KTTBULRRHUANRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.006908
• LogD (pH = 7.4): 4.0069084
• Log P: 4.0069084
• 摩尔折射率: 124.4249 cm^3
• 极化性: 46.21394 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.3
• LOG S: -5.08
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7