N-[1-(1H-indol-3-yl)propan-2-yl]-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 217909
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(Cc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C23H22N2O4/c1-14-9-23(27)29-21-11-17(7-8-18(14)21)28-13-22(26)25-15(2)10-16-12-24-20-6-4-3-5-19(16)20/h3-9,11-12,15,24H,10,13H2,1-2H3,(H,25,26)
• InChIKey: DXOBBHATXXRXCY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273819
• PubChem CID: 16407898

理论计算性质

• Acid pKa: 14.86253
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3482711
• LogD (pH = 7.4): 3.3482711
• Log P: 3.3482711
• 摩尔折射率: 109.9702 cm^3
• 极化性: 43.426346 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