4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}benzonitrile

• ChemBase编号: 366217
• 分子式: C15H16N2OS
• 平均质量: 272.36534
• 单一同位素质量: 272.09833414
• SMILES: N#Cc1ccc(CN(Cc2sccc2)CCO)cc1
• Canonical SMILES: OCCN(Cc1cccs1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C15H16N2OS/c16-10-13-3-5-14(6-4-13)11-17(7-8-18)12-15-2-1-9-19-15/h1-6,9,18H,7-8,11-12H2
• InChIKey: TXCWUIQJMDLRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}benzonitrile
• IUPAC传统名: 4-{[(2-hydroxyethyl)(thiophen-2-ylmethyl)amino]methyl}benzonitrile
• 别名: 4-{[(2-hydroxyethyl)(2-thienylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• Log P: 2.7179914
• 摩尔折射率: 78.1171 cm^3
• 极化性: 29.908054 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.59191
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14236437
• LogD (pH = 7.4): 1.9151379

Provided by Chembridge

• Log P: 2.25
• LOG S: -2.37
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1