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

• ChemBase编号: 394660
• 分子式: C24H32ClN3O3
• 平均质量: 445.98218
• 单一同位素质量: 445.21321958
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCC1N(CCC1)CC
• Canonical SMILES: COCc1c(C(=O)NCC2CCCN2CC)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C24H32ClN3O3/c1-4-27-12-7-9-19(27)15-26-24(30)23-21(16-31-3)28(17(2)14-22(23)29)13-11-18-8-5-6-10-20(18)25/h5-6,8,10,14,19H,4,7,9,11-13,15-16H2,1-3H3,(H,26,30)
• InChIKey: YCSKOBCFETYENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: 1-[2-(2-chlorophenyl)ethyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.784311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55449945
• LogD (pH = 7.4): 2.3267634
• Log P: 3.119334
• 摩尔折射率: 127.7887 cm^3
• 极化性: 47.96383 Å^3
• 极化表面积: 61.88 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: 2.7
• LOG S: -3.96
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7