N-(1H-indol-6-yl)-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 224416
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)Nc1cc2[nH]ccc2cc1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H20N2O4/c1-12-13(2)22(26)28-21-14(3)19(7-6-17(12)21)27-11-20(25)24-16-5-4-15-8-9-23-18(15)10-16/h4-10,23H,11H2,1-3H3,(H,24,25)
• InChIKey: NHCYGXXTHCDOLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-6-yl)-2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(1H-indol-6-yl)-2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164280326
• PubChem CID: 51052366

理论计算性质

• Acid pKa: 12.429298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.845102
• LogD (pH = 7.4): 3.845098
• Log P: 3.845102
• 摩尔折射率: 107.1405 cm^3
• 极化性: 41.496376 Å^3
• 极化表面积: 80.42 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