2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl acetate

• ChemBase编号: 180956
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C(=O)COC(=O)C
• Canonical SMILES: COc1ccc2c(c1)c(C(=O)COC(=O)C)c(n2C)C
• InChI: InChI=1S/C15H17NO4/c1-9-15(14(18)8-20-10(2)17)12-7-11(19-4)5-6-13(12)16(9)3/h5-7H,8H2,1-4H3
• InChIKey: ATESHWCIDHONSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-2-oxoethyl acetate
• IUPAC传统名: 2-(5-methoxy-1,2-dimethylindol-3-yl)-2-oxoethyl acetate

登记号

• PubChem SID: 164236866
• PubChem CID: 804953

理论计算性质

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.634785
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5190988
• LogD (pH = 7.4): 1.5190985
• Log P: 1.5190988
• 摩尔折射率: 74.9106 cm^3
• 极化性: 29.758461 Å^3
• 极化表面积: 57.53 Å^2

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds