[5-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-methoxyphenyl]methanol

• ChemBase编号: 526525
• 分子式: C21H26FNO3
• 平均质量: 359.4344432
• 单一同位素质量: 359.18967192
• SMILES: c1(c(ccc(c1)CN(Cc1ccc(F)cc1)CC1OCCC1)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)CN(Cc1ccc(cc1)F)CC1CCCO1
• InChI: InChI=1S/C21H26FNO3/c1-25-21-9-6-17(11-18(21)15-24)13-23(14-20-3-2-10-26-20)12-16-4-7-19(22)8-5-16/h4-9,11,20,24H,2-3,10,12-15H2,1H3
• InChIKey: IERLJVFQJAEUPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-methoxyphenyl]methanol
• IUPAC传统名: [5-({[(4-fluorophenyl)methyl](oxolan-2-ylmethyl)amino}methyl)-2-methoxyphenyl]methanol
• 别名: (5-{[(4-fluorobenzyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}-2-methoxyphenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.675482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75658107
• LogD (pH = 7.4): 2.5258043
• Log P: 3.2753856
• 摩尔折射率: 100.9635 cm^3
• 极化性: 38.92123 Å^3
• 极化表面积: 41.93 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: 1
• Log P: 3.4
• LOG S: -3.72
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 8