2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzonitrile

• ChemBase编号: 427534
• 分子式: C18H20N2OS
• 平均质量: 312.4292
• 单一同位素质量: 312.12963427
• SMILES: c1(cscc1)CN(Cc1c(C#N)cccc1)CC1OCCC1
• Canonical SMILES: N#Cc1ccccc1CN(Cc1ccsc1)CC1CCCO1
• InChI: InChI=1S/C18H20N2OS/c19-10-16-4-1-2-5-17(16)12-20(11-15-7-9-22-14-15)13-18-6-3-8-21-18/h1-2,4-5,7,9,14,18H,3,6,8,11-13H2
• InChIKey: JZYUOJBXLZDRGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzonitrile
• IUPAC传统名: 2-{[(oxolan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}benzonitrile
• 别名: 2-{[(tetrahydrofuran-2-ylmethyl)(3-thienylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.292406
• LogD (pH = 7.4): 3.5778687
• Log P: 3.694243
• 摩尔折射率: 90.2954 cm^3
• 极化性: 34.776325 Å^3
• 极化表面积: 36.26 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: 0
• Log P: 3.6
• LOG S: -3.81
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 6