N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

• ChemBase编号: 230001
• 分子式: C11H15NO2S
• 平均质量: 225.3073
• 单一同位素质量: 225.08234973
• SMILES: c1(sc2c(c1)CCCC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C11H15NO2S/c13-6-5-12-11(14)10-7-8-3-1-2-4-9(8)15-10/h7,13H,1-6H2,(H,12,14)
• InChIKey: NDIHTLBDPMZCKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
• 别名: N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

登记号

• MDL号: MFCD06660645
• PubChem SID: 164285911
• PubChem CID: 3865055

理论计算性质

• Acid pKa: 14.58329
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8550352
• LogD (pH = 7.4): 1.8550352
• Log P: 1.8550352
• 摩尔折射率: 60.6356 cm^3
• 极化性: 22.64898 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

理化性质

• 疏水性(logP): 1.71

产品相关信息

• 纯度: 95%