2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 216333
• 分子式: C23H21ClN2O5
• 平均质量: 440.87624
• 单一同位素质量: 440.11389946
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc(c(c3)O)Cl)c[nH]2
• InChI: InChI=1S/C23H21ClN2O5/c1-12-15-8-18(24)20(27)10-21(15)31-23(29)16(12)9-22(28)25-6-5-13-11-26-19-4-3-14(30-2)7-17(13)19/h3-4,7-8,10-11,26-27H,5-6,9H2,1-2H3,(H,25,28)
• InChIKey: ZIHGZHCWKULTNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide

登记号

• PubChem SID: 164272243
• PubChem CID: 16406715

理论计算性质

• Acid pKa: 6.2130995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.1978407
• LogD (pH = 7.4): 2.1071613
• Log P: 3.2740695
• 摩尔折射率: 116.876 cm^3
• 极化性: 45.919895 Å^3
• 极化表面积: 100.65 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