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

• ChemBase编号: 212269
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NC1CC1
• InChI: InChI=1S/C16H17NO4/c1-8-11-5-6-13(18)9(2)15(11)21-16(20)12(8)7-14(19)17-10-3-4-10/h5-6,10,18H,3-4,7H2,1-2H3,(H,17,19)
• InChIKey: JYIRHKAMMVUTBN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268179
• PubChem CID: 6235726

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.69395
• LogD (pH = 7.4): 1.6330136
• Log P: 1.6947857
• 摩尔折射率: 77.4063 cm^3
• 极化性: 29.620672 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