3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid

• ChemBase编号: 121484
• 分子式: C15H17NO2S
• 平均质量: 275.36598
• 单一同位素质量: 275.09799979
• SMILES: c1(c(n2c(ccc2C)C)c2c(s1)CCCC2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1n1c(C)ccc1C)CCCC2
• InChI: InChI=1S/C15H17NO2S/c1-9-7-8-10(2)16(9)13-11-5-3-4-6-12(11)19-14(13)15(17)18/h7-8H,3-6H2,1-2H3,(H,17,18)
• InChIKey: DAAHOEKJSSYDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• IUPAC传统名: 3-(2,5-dimethylpyrrol-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylic acid
• 别名: 3-(2,5-dimethyl-1H-pyrrol-1-yl)-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylic acid

登记号

• PubChem SID: 162215837
• PubChem CID: 754329

理论计算性质

• Acid pKa: 3.3756058
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1897476
• LogD (pH = 7.4): -0.21311863
• Log P: 3.3055
• 摩尔折射率: 87.6762 cm^3
• 极化性: 29.299545 Å^3
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true