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

• ChemBase编号: 212021
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-15-18-8-7-17(29-2)13-22(18)30-24(28)19(15)9-10-23(27)25-12-11-16-14-26-21-6-4-3-5-20(16)21/h3-8,13-14,26H,9-12H2,1-2H3,(H,25,27)
• InChIKey: GKICABMKEROXEG-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-3-yl)propanamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide

登记号

• PubChem SID: 164267931
• PubChem CID: 4839622

理论计算性质

• Acid pKa: 15.356043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4181583
• LogD (pH = 7.4): 3.4181588
• Log P: 3.4181588
• 摩尔折射率: 114.6913 cm^3
• 极化性: 45.270184 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