2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 211973
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)O)C
• InChI: InChI=1S/C16H19NO4/c1-8(2)17-14(19)7-12-9(3)11-5-6-13(18)10(4)15(11)21-16(12)20/h5-6,8,18H,7H2,1-4H3,(H,17,19)
• InChIKey: KTPWIJOEMATWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-isopropylacetamide

登记号

• PubChem SID: 164267883
• PubChem CID: 6217390

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0017684
• LogD (pH = 7.4): 1.940832
• Log P: 2.002604
• 摩尔折射率: 79.3625 cm^3
• 极化性: 30.340738 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 3
• 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