N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 512009
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)Cc1c2c(oc(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C19H18N2O4/c1-11-4-5-15-14(10-19(24)25-16(15)7-11)9-17(22)20-21-13(3)6-12(2)8-18(21)23/h4-8,10H,9H2,1-3H3,(H,20,22)
• InChIKey: HDXUKIKWZFAPGB-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)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.778947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8166745
• LogD (pH = 7.4): 1.8150907
• Log P: 1.8166947
• 摩尔折射率: 95.5068 cm^3
• 极化性: 35.25602 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.73
• 极化表面积: 81.31 Å^2
• 可自由旋转的化学键: 3