N-[(2-chlorophenyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 679030
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(Cc1ccccc1Cl)CC(C)C
• InChI: InChI=1S/C19H23ClN2O3/c1-14(2)11-22(12-15-7-4-5-8-16(15)20)18(23)13-21-10-6-9-17(25-3)19(21)24/h4-10,14H,11-13H2,1-3H3
• InChIKey: UKXFUNMZKZBKEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-2-(3-methoxy-2-oxopyridin-1-yl)-N-(2-methylpropyl)acetamide
• 别名: N-(2-chlorobenzyl)-N-isobutyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.241796
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7977548
• LogD (pH = 7.4): 2.7977548
• Log P: 2.7977548
• 摩尔折射率: 100.5224 cm^3
• 极化性: 38.044575 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.44
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 7