3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(4-methyl-4-phenylpentan-2-yl)propanamide

• ChemBase编号: 339264
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: n1(c(=O)cccc1C)CCC(=O)NC(CC(c1ccccc1)(C)C)C
• Canonical SMILES: O=C(NC(CC(c1ccccc1)(C)C)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C21H28N2O2/c1-16(15-21(3,4)18-10-6-5-7-11-18)22-19(24)13-14-23-17(2)9-8-12-20(23)25/h5-12,16H,13-15H2,1-4H3,(H,22,24)
• InChIKey: PXRUWMHCGBSQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)-N-(4-methyl-4-phenylpentan-2-yl)propanamide
• IUPAC传统名: N-(4-methyl-4-phenylpentan-2-yl)-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-(1,3-dimethyl-3-phenylbutyl)-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.956954
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0356843
• LogD (pH = 7.4): 3.0356843
• Log P: 3.0356843
• 摩尔折射率: 103.6751 cm^3
• 极化性: 39.16289 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.34
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 7