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

• ChemBase编号: 219535
• 分子式: C19H15NO6
• 平均质量: 353.3255
• 单一同位素质量: 353.08993721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H15NO6/c1-10-13-4-3-12(21)7-16(13)26-19(23)14(10)8-18(22)20-11-2-5-15-17(6-11)25-9-24-15/h2-7,21H,8-9H2,1H3,(H,20,22)
• InChIKey: NEBCMSFUMKUBCT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275445
• PubChem CID: 6222174

理论计算性质

• Acid pKa: 7.7665133
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3542717
• LogD (pH = 7.4): 2.202403
• Log P: 2.3566017
• 摩尔折射率: 92.4792 cm^3
• 极化性: 35.13499 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