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

• ChemBase编号: 624842
• 分子式: C24H26ClN3O3
• 平均质量: 439.93454
• 单一同位素质量: 439.16626939
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCCc1ncccc1
• Canonical SMILES: COCc1c(C(=O)NCCc2ccccn2)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C24H26ClN3O3/c1-17-15-22(29)23(24(30)27-13-10-19-8-5-6-12-26-19)21(16-31-2)28(17)14-11-18-7-3-4-9-20(18)25/h3-9,12,15H,10-11,13-14,16H2,1-2H3,(H,27,30)
• InChIKey: FHXZDPLRMJTIRP-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-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-N-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.531195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0596054
• LogD (pH = 7.4): 3.1030176
• Log P: 3.1036024
• 摩尔折射率: 124.4427 cm^3
• 极化性: 46.653618 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 1.72
• LOG S: -5.5
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 8