2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 213787
• 分子式: C16H19NO4
• 平均质量: 289.32636
• 单一同位素质量: 289.13140809
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(C)C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)C
• InChI: InChI=1S/C16H19NO4/c1-8(2)17-14(19)7-11-10(4)15-12(18)5-9(3)6-13(15)21-16(11)20/h5-6,8,18H,7H2,1-4H3,(H,17,19)
• InChIKey: PFVNKDHYCTYPII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-isopropylacetamide

登记号

• PubChem SID: 164269697
• PubChem CID: 6221832

理论计算性质

• Acid pKa: 7.6613073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9996381
• LogD (pH = 7.4): 1.8143915
• Log P: 2.002604
• 摩尔折射率: 79.3625 cm^3
• 极化性: 30.340815 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