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

• ChemBase编号: 212332
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N2O4/c1-15-18-8-10-22(30-3)16(2)24(18)31-25(29)19(15)9-11-23(28)26-13-12-17-14-27-21-7-5-4-6-20(17)21/h4-8,10,14,27H,9,11-13H2,1-3H3,(H,26,28)
• InChIKey: WISSBTGSPNXFMI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268242
• PubChem CID: 4964669

理论计算性质

• 极化表面积: 80.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.41975
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9315796
• LogD (pH = 7.4): 3.93158
• Log P: 3.93158
• 摩尔折射率: 119.7325 cm^3
• 极化性: 47.03789 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds