2-chloro-4-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 545857
• 分子式: C19H23ClFNO3
• 平均质量: 367.8422232
• 单一同位素质量: 367.1350495
• SMILES: c1(c(cc(CN(Cc2ccc(F)cc2)C(CO)CC)cc1OC)Cl)O
• Canonical SMILES: CCC(N(Cc1cc(Cl)c(c(c1)OC)O)Cc1ccc(cc1)F)CO
• InChI: InChI=1S/C19H23ClFNO3/c1-3-16(12-23)22(10-13-4-6-15(21)7-5-13)11-14-8-17(20)19(24)18(9-14)25-2/h4-9,16,23-24H,3,10-12H2,1-2H3
• InChIKey: XESZHCIXLBJKTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-({[(4-fluorophenyl)methyl](1-hydroxybutan-2-yl)amino}methyl)-6-methoxyphenol
• 别名: 2-chloro-4-({(4-fluorobenzyl)[1-(hydroxymethyl)propyl]amino}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.723025
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4594092
• LogD (pH = 7.4): 3.1952598
• Log P: 3.576338
• 摩尔折射率: 97.9137 cm^3
• 极化性: 37.802166 Å^3
• 极化表面积: 52.93 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: 2
• Log P: 3.94
• LOG S: -4.24
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8