N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 724691
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCC(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C19H20N4O3/c1-12-5-4-6-15(10-12)19-20-17(26-22-19)8-7-16(24)21-23-14(3)9-13(2)11-18(23)25/h4-6,9-11H,7-8H2,1-3H3,(H,21,24)
• InChIKey: VYIFJOCENNNCQU-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-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.670275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9892504
• LogD (pH = 7.4): 2.9871533
• Log P: 2.9892774
• 摩尔折射率: 110.829 cm^3
• 极化性: 37.10938 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.26
• 极化表面积: 90.02 Å^2
• 可自由旋转的化学键: 5