3-butanamido-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-4-methylbenzamide

• ChemBase编号: 445322
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)c1cc(NC(=O)CCC)c(cc1)C
• Canonical SMILES: CCCC(=O)Nc1cc(ccc1C)C(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C19H23N3O3/c1-5-6-17(23)20-16-11-15(8-7-13(16)3)19(25)21-22-14(4)9-12(2)10-18(22)24/h7-11H,5-6H2,1-4H3,(H,20,23)(H,21,25)
• InChIKey: KAGZIUYEWYSAER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.466503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6232572
• LogD (pH = 7.4): 2.623257
• Log P: 2.6232572
• 摩尔折射率: 100.8149 cm^3
• 极化性: 36.382313 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: 2.58
• LOG S: -3.89
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5