{[3-(4-fluorophenyl)oxolan-3-yl]methyl}[2-(thiophen-2-yl)ethyl]amine

• ChemBase编号: 590970
• 分子式: C17H20FNOS
• 平均质量: 305.4102032
• 单一同位素质量: 305.12496349
• SMILES: C1(c2ccc(cc2)F)(COCC1)CNCCc1sccc1
• Canonical SMILES: Fc1ccc(cc1)C1(CNCCc2cccs2)COCC1
• InChI: InChI=1S/C17H20FNOS/c18-15-5-3-14(4-6-15)17(8-10-20-13-17)12-19-9-7-16-2-1-11-21-16/h1-6,11,19H,7-10,12-13H2
• InChIKey: UOPQXZVPRFHOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}[2-(thiophen-2-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)oxolan-3-yl]methyl}[2-(thiophen-2-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}-2-(2-thienyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.29699296
• LogD (pH = 7.4): 0.9223512
• Log P: 3.5207696
• 摩尔折射率: 84.3093 cm^3
• 极化性: 32.44681 Å^3
• 极化表面积: 21.26 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: 2
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.27
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 6