2-({4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylmethyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino)ethan-1-ol

• ChemBase编号: 445542
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c1(n(ccn1)C)CN(Cc1sc2c(c1)CCCCC2)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1cc2c(s1)CCCCC2
• InChI: InChI=1S/C17H25N3OS/c1-19-8-7-18-17(19)13-20(9-10-21)12-15-11-14-5-3-2-4-6-16(14)22-15/h7-8,11,21H,2-6,9-10,12-13H2,1H3
• InChIKey: UFNDRXCDADHQKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylmethyl}[(1-methyl-1H-imidazol-2-yl)methyl]amino)ethan-1-ol
• IUPAC传统名: 2-({4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-ylmethyl}[(1-methylimidazol-2-yl)methyl]amino)ethanol
• 别名: 2-[[(1-methyl-1H-imidazol-2-yl)methyl](5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-ylmethyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.5917425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6710033
• LogD (pH = 7.4): 2.953325
• Log P: 3.0695298
• 摩尔折射率: 91.5953 cm^3
• 极化性: 34.971916 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -2.91
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6