N-(2H-1,3-benzodioxol-5-yl)-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 219928
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)Nc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17NO6/c1-10-5-14(22)19-11(2)13(20(24)27-17(19)6-10)8-18(23)21-12-3-4-15-16(7-12)26-9-25-15/h3-7,22H,8-9H2,1-2H3,(H,21,23)
• InChIKey: KWDNZFAPKUSMEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164275838
• PubChem CID: 6226871

理论计算性质

• Acid pKa: 7.6610293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8670552
• LogD (pH = 7.4): 2.681671
• Log P: 2.870023
• 摩尔折射率: 97.5204 cm^3
• 极化性: 36.895096 Å^3
• 极化表面积: 94.09 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