3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide hydrochloride

• ChemBase编号: 62170
• 分子式: C18H25ClN2O2S
• 平均质量: 368.9213
• 单一同位素质量: 368.13252673
• SMILES: c1(sc2c(c1C1CCC(CC1)CN)cccc2)C(=O)NCCO.Cl
• Canonical SMILES: OCCNC(=O)c1sc2c(c1C1CCC(CC1)CN)cccc2.Cl
• InChI: InChI=1S/C18H24N2O2S.ClH/c19-11-12-5-7-13(8-6-12)16-14-3-1-2-4-15(14)23-17(16)18(22)20-9-10-21;/h1-4,12-13,21H,5-11,19H2,(H,20,22);1H
• InChIKey: HELUCLQRTURQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC传统名: 3-[4-(aminomethyl)cyclohexyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide hydrochloride
• 别名: 3-(4-Aminomethyl-cyclohexyl)-benzo[b]thiophene-2-carboxylic acid (2-hydroxy-ethyl)-amide hydrochloride

登记号

• MDL号: MFCD21605813
• PubChem SID: 162027909
• PubChem CID: 71298563

理论计算性质

• Acid pKa: 14.844924
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7219631
• LogD (pH = 7.4): -0.31104127
• Log P: 2.302326
• 摩尔折射率: 93.699 cm^3
• 极化性: 37.25012 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false