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

• ChemBase编号: 686206
• 分子式: C23H24ClN3O3
• 平均质量: 425.90796
• 单一同位素质量: 425.15061932
• SMILES: c1(c(n(c(cc1=O)C)CCc1cc(Cl)ccc1)COC)C(=O)NCc1ncccc1
• Canonical SMILES: COCc1n(CCc2cccc(c2)Cl)c(C)cc(=O)c1C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H24ClN3O3/c1-16-12-21(28)22(23(29)26-14-19-8-3-4-10-25-19)20(15-30-2)27(16)11-9-17-6-5-7-18(24)13-17/h3-8,10,12-13H,9,11,14-15H2,1-2H3,(H,26,29)
• InChIKey: PBEDUTKYOJUUDQ-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-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 1-[2-(3-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.812359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.84862
• LogD (pH = 7.4): 2.8663568
• Log P: 2.8665895
• 摩尔折射率: 119.7433 cm^3
• 极化性: 44.81288 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.77
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7