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

• ChemBase编号: 212981
• 分子式: C15H15NO4
• 平均质量: 273.2839
• 单一同位素质量: 273.10010797
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NC1CC1
• InChI: InChI=1S/C15H15NO4/c1-8-11-5-4-10(17)6-13(11)20-15(19)12(8)7-14(18)16-9-2-3-9/h4-6,9,17H,2-3,7H2,1H3,(H,16,18)
• InChIKey: AFPOLIMCTMYLQE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268891
• PubChem CID: 6236017

理论计算性质

• Acid pKa: 7.7668056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1790359
• LogD (pH = 7.4): 1.0272888
• Log P: 1.1813643
• 摩尔折射率: 72.3651 cm^3
• 极化性: 27.859163 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