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

• ChemBase编号: 211477
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19NO6/c1-11-14-4-5-16(23)12(2)20(14)28-21(25)15(11)8-19(24)22-9-13-3-6-17-18(7-13)27-10-26-17/h3-7,23H,8-10H2,1-2H3,(H,22,24)
• InChIKey: APTJEFCRAPPUFD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267387
• PubChem CID: 6217173

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.576092
• LogD (pH = 7.4): 2.5151556
• Log P: 2.5769277
• 摩尔折射率: 100.5746 cm^3
• 极化性: 38.736923 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