N,1,4,6-tetramethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 482590
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1c(C)cc(n(c1=O)C)C)C
• InChI: InChI=1S/C20H22N4O3/c1-12-7-6-8-15(9-12)18-21-16(27-22-18)11-23(4)19(25)17-13(2)10-14(3)24(5)20(17)26/h6-10H,11H2,1-5H3
• InChIKey: OHASOEULVQJZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,4,6-tetramethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1,4,6-tetramethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxopyridine-3-carboxamide
• 别名: N,1,4,6-tetramethyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6123183
• LogD (pH = 7.4): 2.6123185
• Log P: 2.6123185
• 摩尔折射率: 115.741 cm^3
• 极化性: 38.94685 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.45
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 4