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

• ChemBase编号: 213436
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C17H19NO4/c1-9-12-5-7-14(19)10(2)16(12)22-17(21)13(9)6-8-15(20)18-11-3-4-11/h5,7,11,19H,3-4,6,8H2,1-2H3,(H,18,20)
• InChIKey: JRYNNKSSMKSHIQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269346
• PubChem CID: 6236173

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1385353
• LogD (pH = 7.4): 2.0787811
• Log P: 2.1393542
• 摩尔折射率: 82.0073 cm^3
• 极化性: 31.456217 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