{[3-(difluoromethoxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 523936
• 分子式: C20H19F2N3O
• 平均质量: 355.3811664
• 单一同位素质量: 355.14961868
• SMILES: c1(ncc(cn1)CNCc1cc(OC(F)F)ccc1)c1cc(ccc1)C
• Canonical SMILES: FC(Oc1cccc(c1)CNCc1cnc(nc1)c1cccc(c1)C)F
• InChI: InChI=1S/C20H19F2N3O/c1-14-4-2-6-17(8-14)19-24-12-16(13-25-19)11-23-10-15-5-3-7-18(9-15)26-20(21)22/h2-9,12-13,20,23H,10-11H2,1H3
• InChIKey: OWSSKHZIFTYBNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(difluoromethoxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {[3-(difluoromethoxy)phenyl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[3-(difluoromethoxy)phenyl]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1267242
• LogD (pH = 7.4): 3.8797762
• Log P: 4.757865
• 摩尔折射率: 107.5073 cm^3
• 极化性: 37.266476 Å^3
• 极化表面积: 47.04 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: 3.18
• LOG S: -3.5
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6