2-[2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)ethoxy]ethan-1-ol

• ChemBase编号: 386721
• 分子式: C15H22FNO3
• 平均质量: 283.3384832
• 单一同位素质量: 283.15837179
• SMILES: C1(c2ccc(cc2)F)(COCC1)CNCCOCCO
• Canonical SMILES: OCCOCCNCC1(COCC1)c1ccc(cc1)F
• InChI: InChI=1S/C15H22FNO3/c16-14-3-1-13(2-4-14)15(5-8-20-12-15)11-17-6-9-19-10-7-18/h1-4,17-18H,5-12H2
• InChIKey: TVQVULNGFGTWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)ethoxy]ethan-1-ol
• IUPAC传统名: 2-[2-({[3-(4-fluorophenyl)oxolan-3-yl]methyl}amino)ethoxy]ethanol
• 别名: 2-[2-({[3-(4-fluorophenyl)tetrahydro-3-furanyl]methyl}amino)ethoxy]ethanol

理论计算性质

JChem

• Acid pKa: 15.121229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.29584
• LogD (pH = 7.4): -1.1107768
• Log P: 0.8576764
• 摩尔折射率: 75.2772 cm^3
• 极化性: 29.306719 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -0.77
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8