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

• ChemBase编号: 217116
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)ccc(c3)O)c[nH]2
• InChI: InChI=1S/C23H22N2O5/c1-13-17-5-3-15(26)9-21(17)30-23(28)18(13)11-22(27)24-8-7-14-12-25-20-6-4-16(29-2)10-19(14)20/h3-6,9-10,12,25-26H,7-8,11H2,1-2H3,(H,24,27)
• InChIKey: QHRTYFOZQOQFGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273026
• PubChem CID: 8016525

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6676965
• LogD (pH = 7.4): 2.5159492
• Log P: 2.6700249
• 摩尔折射率: 112.0712 cm^3
• 极化性: 44.026024 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