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

• ChemBase编号: 86328
• 分子式: C14H17NO2S
• 平均质量: 263.35528
• 单一同位素质量: 263.09799979
• SMILES: n1(c(c(cc1C)C(=O)OCC)C)Cc1cccs1
• Canonical SMILES: CCOC(=O)c1cc(n(c1C)Cc1cccs1)C
• InChI: InChI=1S/C14H17NO2S/c1-4-17-14(16)13-8-10(2)15(11(13)3)9-12-6-5-7-18-12/h5-8H,4,9H2,1-3H3
• InChIKey: KSLDTRFESNVYDM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 175276-51-4
• MDL号: MFCD00204226
• PubChem SID: 162073444
• PubChem CID: 2798477

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.673568
• LogD (pH = 7.4): 3.673568
• Log P: 3.673568
• 摩尔折射率: 74.2893 cm^3
• 极化性: 27.842371 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: true