N-[2-(1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase编号: 221299
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H24N2O4/c1-15-11-24(28)30-22-13-21(29-2)16(12-19(15)22)7-8-23(27)25-10-9-17-14-26-20-6-4-3-5-18(17)20/h3-6,11-14,26H,7-10H2,1-2H3,(H,25,27)
• InChIKey: HUQKMFCCBJCZLT-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-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamide

登记号

• PubChem SID: 164277209
• PubChem CID: 42507456

理论计算性质

• Acid pKa: 15.414263
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5360296
• LogD (pH = 7.4): 3.5360296
• Log P: 3.5360296
• 摩尔折射率: 115.3754 cm^3
• 极化性: 45.267853 Å^3
• 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds