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

• ChemBase编号: 554731
• 分子式: C25H28ClN3O3
• 平均质量: 453.96112
• 单一同位素质量: 453.18191945
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C25H28ClN3O3/c1-18-15-23(30)24(25(31)28(2)13-11-21-9-4-5-12-27-21)22(17-32-3)29(18)14-10-19-7-6-8-20(26)16-19/h4-9,12,15-16H,10-11,13-14,17H2,1-3H3
• InChIKey: RNYHDVBFSPWHAG-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-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-N,6-dimethyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2833052
• LogD (pH = 7.4): 3.326694
• Log P: 3.3272784
• 摩尔折射率: 129.3394 cm^3
• 极化性: 48.492016 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 1.06
• LOG S: -5.15
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8