N-[2-(1H-indol-3-yl)ethyl]-2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 214011
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-14-10-20(29-3)23-15(2)18(24(28)30-21(23)11-14)12-22(27)25-9-8-16-13-26-19-7-5-4-6-17(16)19/h4-7,10-11,13,26H,8-9,12H2,1-3H3,(H,25,27)
• InChIKey: LZWXOALTRPKDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164269921
• PubChem CID: 4869310

理论计算性质

• Acid pKa: 14.722345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4870114
• LogD (pH = 7.4): 3.4870114
• Log P: 3.4870114
• 摩尔折射率: 115.1315 cm^3
• 极化性: 45.194214 Å^3
• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 6
• 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