4-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-2-fluoro-6-methoxyphenol

• ChemBase编号: 566037
• 分子式: C15H16ClFN2O2
• 平均质量: 310.7511432
• 单一同位素质量: 310.08843366
• SMILES: c1(c(nccc1)Cl)CN(Cc1cc(c(c(c1)OC)O)F)C
• Canonical SMILES: COc1cc(CN(Cc2cccnc2Cl)C)cc(c1O)F
• InChI: InChI=1S/C15H16ClFN2O2/c1-19(9-11-4-3-5-18-15(11)16)8-10-6-12(17)14(20)13(7-10)21-2/h3-7,20H,8-9H2,1-2H3
• InChIKey: HMSKVQYAVCXDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-2-fluoro-6-methoxyphenol
• IUPAC传统名: 4-({[(2-chloropyridin-3-yl)methyl](methyl)amino}methyl)-2-fluoro-6-methoxyphenol
• 别名: 4-{[[(2-chloropyridin-3-yl)methyl](methyl)amino]methyl}-2-fluoro-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.015739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.953763
• LogD (pH = 7.4): 2.8729336
• Log P: 2.9271305
• 摩尔折射率: 81.583 cm^3
• 极化性: 30.825 Å^3
• 极化表面积: 45.59 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: -2.4
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 5