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

• ChemBase编号: 211748
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H17NO4/c1-9-12-5-4-11(18)8-14(12)21-16(20)13(9)6-7-15(19)17-10-2-3-10/h4-5,8,10,18H,2-3,6-7H2,1H3,(H,17,19)
• InChIKey: LETKKDJDILSMMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267658
• PubChem CID: 6217287

理论计算性质

• Acid pKa: 7.775967
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6236523
• LogD (pH = 7.4): 1.4745646
• Log P: 1.6259329
• 摩尔折射率: 76.9661 cm^3
• 极化性: 29.693775 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