ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 86335
• 分子式: C20H19NO2
• 平均质量: 305.37036
• 单一同位素质量: 305.14157885
• SMILES: n1(c2ccccc2)c(c(cc1c1ccccc1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H19NO2/c1-3-23-20(22)18-14-19(16-10-6-4-7-11-16)21(15(18)2)17-12-8-5-9-13-17/h4-14H,3H2,1-2H3
• InChIKey: YHEGUULWFOVVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate
• 别名: 2-甲基-1,5-二苯基吡咯-3-甲酸乙酯; 2-Methyl-1,5-diphenylpyrrole-3-carboxylic acid ethyl ester; 1,5-Diphenyl-2-methylpyrrole-3-carboxylic acid ethyl ester; Ethyl 2-methyl-1,5-diphenylpyrrole-3-carboxylate; ethyl 2-methyl-1,5-diphenyl-1H-pyrrole-3-carboxylate

登记号

• CAS号: 3652-61-7
• MDL号: MFCD00221065
• PubChem SID: 162073451
• PubChem CID: 2742174

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.061837
• LogD (pH = 7.4): 5.061837
• Log P: 5.061837
• 摩尔折射率: 102.7477 cm^3
• 极化性: 37.37902 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 95-99°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 97%