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

• ChemBase编号: 213868
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO6/c1-11-5-15(23)20-12(2)14(21(25)28-18(20)6-11)8-19(24)22-9-13-3-4-16-17(7-13)27-10-26-16/h3-7,23H,8-10H2,1-2H3,(H,22,24)
• InChIKey: CGNKJICUCLLLDY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269778
• PubChem CID: 6221845

理论计算性质

• Acid pKa: 7.6613073
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5739617
• LogD (pH = 7.4): 2.388715
• Log P: 2.5769277
• 摩尔折射率: 100.5746 cm^3
• 极化性: 38.737 Å^3
• 极化表面积: 94.09 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