N-[2-methyl-1-(pyridin-2-yl)propyl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide

• ChemBase编号: 582188
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)NC(c1ncccc1)C(C)C
• Canonical SMILES: O=C(Cc1cc(=O)oc2c1ccc(c2)C)NC(c1ccccn1)C(C)C
• InChI: InChI=1S/C21H22N2O3/c1-13(2)21(17-6-4-5-9-22-17)23-19(24)11-15-12-20(25)26-18-10-14(3)7-8-16(15)18/h4-10,12-13,21H,11H2,1-3H3,(H,23,24)
• InChIKey: LYHLZJGHRYHJNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-1-(pyridin-2-yl)propyl]-2-(7-methyl-2-oxo-2H-chromen-4-yl)acetamide
• IUPAC传统名: N-[2-methyl-1-(pyridin-2-yl)propyl]-2-(7-methyl-2-oxochromen-4-yl)acetamide
• 别名: 2-(7-methyl-2-oxo-2H-chromen-4-yl)-N-(2-methyl-1-pyridin-2-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.172107
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1675189
• LogD (pH = 7.4): 3.1815848
• Log P: 3.181768
• 摩尔折射率: 99.2801 cm^3
• 极化性: 38.410477 Å^3
• 极化表面积: 68.29 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.86
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5