N-(2-hydroxyethyl)-4H,5H,6H-cyclopenta[b]thiophene-2-carboxamide

• ChemBase编号: 230002
• 分子式: C10H13NO2S
• 平均质量: 211.28072
• 单一同位素质量: 211.06669966
• SMILES: c1(sc2c(c1)CCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1sc2c(c1)CCC2
• InChI: InChI=1S/C10H13NO2S/c12-5-4-11-10(13)9-6-7-2-1-3-8(7)14-9/h6,12H,1-5H2,(H,11,13)
• InChIKey: QDXBGNYSRCNQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4H,5H,6H-cyclopenta[b]thiophene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4H,5H,6H-cyclopenta[b]thiophene-2-carboxamide
• 别名: 5,6-Dihydro-4H-cyclopenta[b]thiophene-2-carboxylic acid (2-hydroxy-ethyl)-amide

登记号

• MDL号: MFCD03151885
• PubChem SID: 164285912
• PubChem CID: 3868055

理论计算性质

• Acid pKa: 14.581525
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4104664
• LogD (pH = 7.4): 1.4104664
• Log P: 1.4104666
• 摩尔折射率: 56.0346 cm^3
• 极化性: 20.820124 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%