2-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}benzonitrile

• ChemBase编号: 604256
• 分子式: C17H20N2OS
• 平均质量: 300.4185
• 单一同位素质量: 300.12963427
• SMILES: N(Cc1c(C#N)cccc1)(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccc1C#N)Cc1ccsc1)CO
• InChI: InChI=1S/C17H20N2OS/c1-2-17(12-20)19(10-14-7-8-21-13-14)11-16-6-4-3-5-15(16)9-18/h3-8,13,17,20H,2,10-12H2,1H3
• InChIKey: CEYSEDAOFVIHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}benzonitrile
• IUPAC传统名: 2-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}benzonitrile
• 别名: 2-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 15.11193
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6408151
• LogD (pH = 7.4): 3.2293525
• Log P: 3.5246491
• 摩尔折射率: 87.2758 cm^3
• 极化性: 33.59101 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.41
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 7