(1-{3-[1-(2-fluoroethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethyl)dimethylamine

• ChemBase编号: 727650
• 分子式: C21H24FN3
• 平均质量: 337.4337632
• 单一同位素质量: 337.195426
• SMILES: n1c(c(n(c1)CCF)c1cc(C(N(C)C)C)ccc1)c1ccccc1
• Canonical SMILES: FCCn1cnc(c1c1cccc(c1)C(N(C)C)C)c1ccccc1
• InChI: InChI=1S/C21H24FN3/c1-16(24(2)3)18-10-7-11-19(14-18)21-20(17-8-5-4-6-9-17)23-15-25(21)13-12-22/h4-11,14-16H,12-13H2,1-3H3
• InChIKey: MENNNFBUJYPOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[1-(2-fluoroethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethyl)dimethylamine
• IUPAC传统名: (1-{3-[3-(2-fluoroethyl)-5-phenylimidazol-4-yl]phenyl}ethyl)dimethylamine
• 别名: (1-{3-[1-(2-fluoroethyl)-4-phenyl-1H-imidazol-5-yl]phenyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6764759
• LogD (pH = 7.4): 2.2936509
• Log P: 4.2377157
• 摩尔折射率: 101.2491 cm^3
• 极化性: 41.30319 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.05
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5