{2-fluoro-5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol

• ChemBase编号: 769575
• 分子式: C19H22FNO3
• 平均质量: 331.3812832
• 单一同位素质量: 331.15837179
• SMILES: c1(Oc2cc(c(cc2)F)CO)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1ccc(c(c1)CO)F)CN1CCCC1
• InChI: InChI=1S/C19H22FNO3/c1-23-18-7-4-14(12-21-8-2-3-9-21)10-19(18)24-16-5-6-17(20)15(11-16)13-22/h4-7,10-11,22H,2-3,8-9,12-13H2,1H3
• InChIKey: HKOIEBMVNAXADT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-fluoro-5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol
• IUPAC传统名: {2-fluoro-5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol
• 别名: {2-fluoro-5-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.423161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2038471
• LogD (pH = 7.4): 1.9626817
• Log P: 3.038408
• 摩尔折射率: 91.878 cm^3
• 极化性: 35.285683 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.32
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6