2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

• ChemBase编号: 218982
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C24H24N2O4/c1-13-8-20(27)23-15(3)18(24(29)30-21(23)9-13)11-22(28)26-14(2)10-16-12-25-19-7-5-4-6-17(16)19/h4-9,12,14,25,27H,10-11H2,1-3H3,(H,26,28)
• InChIKey: WTWAYFVMFKEYMK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274892
• PubChem CID: 16408914

理论计算性质

• Acid pKa: 7.6613073
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.7547264
• LogD (pH = 7.4): 3.56948
• Log P: 3.7576926
• 摩尔折射率: 115.068 cm^3
• 极化性: 45.12151 Å^3
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5
• 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