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

• ChemBase编号: 213514
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H24N2O4/c1-14-17-7-9-21(27)15(2)23(17)30-24(29)18(14)8-10-22(28)25-12-11-16-13-26-20-6-4-3-5-19(16)20/h3-7,9,13,26-27H,8,10-12H2,1-2H3,(H,25,28)
• InChIKey: JSAKOZSBQASHGE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269424
• PubChem CID: 6236200

理论计算性质

• Acid pKa: 8.221923
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7848673
• LogD (pH = 7.4): 3.725113
• Log P: 3.785686
• 摩尔折射率: 115.2502 cm^3
• 极化性: 45.121555 Å^3
• 极化表面积: 91.42 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