ethyl 2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole-3-carboxylate

• ChemBase编号: 120423
• 分子式: C17H21NO2
• 平均质量: 271.35414
• 单一同位素质量: 271.15722892
• SMILES: c1(c(n(c(c1)C)CCc1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)CCc1ccccc1)C
• InChI: InChI=1S/C17H21NO2/c1-4-20-17(19)16-12-13(2)18(14(16)3)11-10-15-8-6-5-7-9-15/h5-9,12H,4,10-11H2,1-3H3
• InChIKey: GTCXPJMNEVMKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,5-dimethyl-1-(2-phenylethyl)pyrrole-3-carboxylate
• 别名: ethyl 2,5-dimethyl-1-phenethyl-1H-pyrrole-3-carboxylate

登记号

• PubChem SID: 162214776
• PubChem CID: 758249

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.049348
• LogD (pH = 7.4): 4.049348
• Log P: 4.049348
• 摩尔折射率: 82.1544 cm^3
• 极化性: 30.953396 Å^3
• 极化表面积: 31.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true