[(4-fluoro-3-methoxyphenyl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 425153
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2cc(c(cc2)F)OC)cccn1
• Canonical SMILES: COc1cc(CNCc2cccnc2Oc2ccccc2C)ccc1F
• InChI: InChI=1S/C21H21FN2O2/c1-15-6-3-4-8-19(15)26-21-17(7-5-11-24-21)14-23-13-16-9-10-18(22)20(12-16)25-2/h3-12,23H,13-14H2,1-2H3
• InChIKey: DGRMRWWNOKLDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl]({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• 别名: (4-fluoro-3-methoxybenzyl){[2-(2-methylphenoxy)-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): 2.171933
• LogD (pH = 7.4): 3.9059374
• Log P: 4.6315923
• 摩尔折射率: 100.0368 cm^3
• 极化性: 38.488678 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: 3.77
• LOG S: -4.4
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 6