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

• ChemBase编号: 212794
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(C(=O)NCCc1c[nH]c2c1cccc2)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)NCCc2c[nH]c3c2cccc3)C)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C24H24N2O4/c1-14-10-20(23-15(2)12-22(27)30-21(23)11-14)29-16(3)24(28)25-9-8-17-13-26-19-7-5-4-6-18(17)19/h4-7,10-13,16,26H,8-9H2,1-3H3,(H,25,28)
• InChIKey: MFIFALKLGXNXSM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268704
• PubChem CID: 4965897

理论计算性质

• Acid pKa: 14.993109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0138817
• LogD (pH = 7.4): 4.0138817
• Log P: 4.0138817
• 摩尔折射率: 115.0865 cm^3
• 极化性: 45.193882 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