2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 213278
• 分子式: C23H21ClN2O4
• 平均质量: 424.87684
• 单一同位素质量: 424.11898484
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OCC(=O)NCCc1c[nH]c2c1cccc2)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21ClN2O4/c1-2-14-9-23(28)30-20-11-21(18(24)10-17(14)20)29-13-22(27)25-8-7-15-12-26-19-6-4-3-5-16(15)19/h3-6,9-12,26H,2,7-8,13H2,1H3,(H,25,27)
• InChIKey: ZTXNNGIJFDMQRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]-N-[2-(1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164269188
• PubChem CID: 4966951

理论计算性质

• Acid pKa: 14.231366
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9803095
• LogD (pH = 7.4): 3.9803092
• Log P: 3.9803095
• 摩尔折射率: 114.9572 cm^3
• 极化性: 45.305 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