N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 214043
• 分子式: C20H17NO7
• 平均质量: 383.35148
• 单一同位素质量: 383.10050189
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17NO7/c1-10-12-3-4-14(22)18(24)19(12)28-20(25)13(10)7-17(23)21-8-11-2-5-15-16(6-11)27-9-26-15/h2-6,22,24H,7-9H2,1H3,(H,21,23)
• InChIKey: BZZINWQIGGJXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164269953
• PubChem CID: 6221885

理论计算性质

• Acid pKa: 7.976767
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.4085047
• LogD (pH = 7.4): 2.3086526
• Log P: 2.409941
• 摩尔折射率: 97.5143 cm^3
• 极化性: 37.623283 Å^3
• 极化表面积: 114.32 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