4-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 711215
• 分子式: C19H24FNO4
• 平均质量: 349.3965632
• 单一同位素质量: 349.16893647
• SMILES: c1(c(cc(cc1OC)CN(Cc1c(F)cccc1)CCOC)OC)O
• Canonical SMILES: COCCN(Cc1ccccc1F)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C19H24FNO4/c1-23-9-8-21(13-15-6-4-5-7-16(15)20)12-14-10-17(24-2)19(22)18(11-14)25-3/h4-7,10-11,22H,8-9,12-13H2,1-3H3
• InChIKey: BFFPGKJYVMMAQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({[(2-fluorophenyl)methyl](2-methoxyethyl)amino}methyl)-2,6-dimethoxyphenol
• 别名: 4-{[(2-fluorobenzyl)(2-methoxyethyl)amino]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.324429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6290505
• LogD (pH = 7.4): 2.9717054
• Log P: 3.1159344
• 摩尔折射率: 95.3805 cm^3
• 极化性: 36.65378 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.22
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 9