N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 745831
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C17H20N2O3/c1-12-10-13(2)19(17(21)11-12)18-16(20)9-8-14-6-4-5-7-15(14)22-3/h4-7,10-11H,8-9H2,1-3H3,(H,18,20)
• InChIKey: XEXJUQMFQXOVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9940739
• LogD (pH = 7.4): 1.9932971
• Log P: 1.9940838
• 摩尔折射率: 86.7984 cm^3
• 极化性: 32.466923 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.27
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5