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

• ChemBase编号: 468137
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)CCNC(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)NCCC(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C18H21N3O3/c1-12-4-6-15(7-5-12)18(24)19-9-8-16(22)20-21-14(3)10-13(2)11-17(21)23/h4-7,10-11H,8-9H2,1-3H3,(H,19,24)(H,20,22)
• InChIKey: BTHUYZGYQWPEGC-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-[(4-methylphenyl)formamido]propanamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-3-[(4-methylphenyl)formamido]propanamide
• 别名: N-{3-[(4,6-dimethyl-2-oxopyridin-1(2H)-yl)amino]-3-oxopropyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.893388
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.372156
• LogD (pH = 7.4): 1.3709387
• Log P: 1.3721719
• 摩尔折射率: 94.2269 cm^3
• 极化性: 34.558224 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5