[(2-chloro-6-fluorophenyl)methyl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 684932
• 分子式: C20H18ClFN2O2
• 平均质量: 372.8205232
• 单一同位素质量: 372.10408373
• SMILES: c1(Oc2c(OC)cccc2)c(CNCc2c(Cl)cccc2F)cccn1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1c(F)cccc1Cl
• InChI: InChI=1S/C20H18ClFN2O2/c1-25-18-9-2-3-10-19(18)26-20-14(6-5-11-24-20)12-23-13-15-16(21)7-4-8-17(15)22/h2-11,23H,12-13H2,1H3
• InChIKey: IGQOGCUIZZWANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl]({[2-(2-methoxyphenoxy)pyridin-3-yl]methyl})amine
• 别名: (2-chloro-6-fluorobenzyl){[2-(2-methoxyphenoxy)-3-pyridinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0360038
• LogD (pH = 7.4): 4.5139885
• Log P: 4.722215
• 摩尔折射率: 99.8004 cm^3
• 极化性: 38.608818 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.46
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6