2-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 212675
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2C)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-13-16-7-8-20(26)14(2)22(16)29-23(28)18(13)11-21(27)24-10-9-15-12-25-19-6-4-3-5-17(15)19/h3-8,12,25-26H,9-11H2,1-2H3,(H,24,27)
• InChIKey: CNZKANKTXFLNIP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268585
• PubChem CID: 6235894

理论计算性质

• Acid pKa: 8.212785
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3402817
• LogD (pH = 7.4): 3.2793455
• Log P: 3.3411174
• 摩尔折射率: 110.6492 cm^3
• 极化性: 43.27819 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 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