2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide

• ChemBase编号: 212163
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C16H19NO4/c1-9(2)8-17-15(19)7-13-10(3)12-5-4-11(18)6-14(12)21-16(13)20/h4-6,9,18H,7-8H2,1-3H3,(H,17,19)
• InChIKey: WANBJHQTNZXUAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164268073
• PubChem CID: 6235681

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9577745
• LogD (pH = 7.4): 1.8060275
• Log P: 1.9601029
• 摩尔折射率: 78.8981 cm^3
• 极化性: 30.414146 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds