[2-(1H-imidazol-1-yl)ethyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine

• ChemBase编号: 497934
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: s1c(ccc1CN(CCn1cncc1)C)C1OCCC1
• Canonical SMILES: CN(Cc1ccc(s1)C1CCCO1)CCn1cncc1
• InChI: InChI=1S/C15H21N3OS/c1-17(8-9-18-7-6-16-12-18)11-13-4-5-15(20-13)14-3-2-10-19-14/h4-7,12,14H,2-3,8-11H2,1H3
• InChIKey: ZABCCFDRORCGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl){[5-(oxolan-2-yl)thiophen-2-yl]methyl}amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7363259
• LogD (pH = 7.4): 1.2119827
• Log P: 2.2082314
• 摩尔折射率: 81.9935 cm^3
• 极化性: 31.528362 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 1.6
• LOG S: -1.68
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6