{2-fluoro-5-[2-(morpholin-4-ylmethyl)phenoxy]phenyl}methanol

• ChemBase编号: 729340
• 分子式: C18H20FNO3
• 平均质量: 317.3547032
• 单一同位素质量: 317.14272173
• SMILES: c1(c(Oc2cc(c(cc2)F)CO)cccc1)CN1CCOCC1
• Canonical SMILES: OCc1cc(ccc1F)Oc1ccccc1CN1CCOCC1
• InChI: InChI=1S/C18H20FNO3/c19-17-6-5-16(11-15(17)13-21)23-18-4-2-1-3-14(18)12-20-7-9-22-10-8-20/h1-6,11,21H,7-10,12-13H2
• InChIKey: WBYGUAXAUNWCLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[2-(morpholin-4-ylmethyl)phenoxy]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[2-(morpholin-4-ylmethyl)phenoxy]phenyl}methanol
• 别名: {2-fluoro-5-[2-(morpholin-4-ylmethyl)phenoxy]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.425665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.687784
• LogD (pH = 7.4): 2.5367653
• Log P: 2.5717814
• 摩尔折射率: 86.9483 cm^3
• 极化性: 33.46276 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.44
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5