({3-[1-(2,4-difluorophenyl)-1H-imidazol-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 849279
• 分子式: C18H17F2N3
• 平均质量: 313.3444864
• 单一同位素质量: 313.139054
• SMILES: n1(c(ncc1)c1cc(CN(C)C)ccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cccc(c1)c1nccn1c1ccc(cc1F)F)C
• InChI: InChI=1S/C18H17F2N3/c1-22(2)12-13-4-3-5-14(10-13)18-21-8-9-23(18)17-7-6-15(19)11-16(17)20/h3-11H,12H2,1-2H3
• InChIKey: HGRLEEDQDRRCNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[1-(2,4-difluorophenyl)-1H-imidazol-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({3-[1-(2,4-difluorophenyl)imidazol-2-yl]phenyl}methyl)dimethylamine
• 别名: 1-{3-[1-(2,4-difluorophenyl)-1H-imidazol-2-yl]phenyl}-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45257404
• LogD (pH = 7.4): 2.3821929
• Log P: 3.987981
• 摩尔折射率: 108.0835 cm^3
• 极化性: 34.02836 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -4.17
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4