{[4-(difluoromethoxy)phenyl]methyl}({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 723517
• 分子式: C21H20F2N2O2
• 平均质量: 370.3925064
• 单一同位素质量: 370.14928433
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2ccc(OC(F)F)cc2)cccn1
• Canonical SMILES: FC(Oc1ccc(cc1)CNCc1cccnc1Oc1ccccc1C)F
• InChI: InChI=1S/C21H20F2N2O2/c1-15-5-2-3-7-19(15)27-20-17(6-4-12-25-20)14-24-13-16-8-10-18(11-9-16)26-21(22)23/h2-12,21,24H,13-14H2,1H3
• InChIKey: CNCFDKIQTUJDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(difluoromethoxy)phenyl]methyl}({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[4-(difluoromethoxy)phenyl]methyl}({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• 别名: 1-[4-(difluoromethoxy)phenyl]-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8088844
• LogD (pH = 7.4): 4.535992
• Log P: 5.4156485
• 摩尔折射率: 99.8293 cm^3
• 极化性: 38.227856 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.92
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 7