2-(2H-1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 360807
• 分子式: C16H16N2O4
• 平均质量: 300.30924
• 单一同位素质量: 300.111007
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nn1c(C)cc(cc1=O)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N2O4/c1-10-5-11(2)18(16(20)6-10)17-15(19)8-12-3-4-13-14(7-12)22-9-21-13/h3-7H,8-9H2,1-2H3,(H,17,19)
• InChIKey: LFWTUARCNQFERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-(2,4-dimethyl-6-oxopyridin-1-yl)acetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.6055975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3303896
• LogD (pH = 7.4): 1.3280314
• Log P: 1.3304198
• 摩尔折射率: 81.5011 cm^3
• 极化性: 30.600018 Å^3
• 极化表面积: 67.87 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: 1.73
• LOG S: -2.87
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3