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

• ChemBase编号: 212349
• 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)NCCc1c[nH]c2c1cccc2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H22N2O4/c1-2-15-11-23(27)29-21-12-17(7-8-19(15)21)28-14-22(26)24-10-9-16-13-25-20-6-4-3-5-18(16)20/h3-8,11-13,25H,2,9-10,14H2,1H3,(H,24,26)
• InChIKey: KXHPETMUSNUPGS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268259
• PubChem CID: 4964726

理论计算性质

• Acid pKa: 14.854968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3762648
• LogD (pH = 7.4): 3.3762646
• Log P: 3.3762648
• 摩尔折射率: 110.1524 cm^3
• 极化性: 43.42622 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