1-(2-fluoroethyl)-4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazole

• ChemBase编号: 526100
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: c1(c2c(cc(c(c2)OC)OC)OC)c(ncn1CCF)c1ccccc1
• Canonical SMILES: FCCn1cnc(c1c1cc(OC)c(cc1OC)OC)c1ccccc1
• InChI: InChI=1S/C20H21FN2O3/c1-24-16-12-18(26-3)17(25-2)11-15(16)20-19(14-7-5-4-6-8-14)22-13-23(20)10-9-21/h4-8,11-13H,9-10H2,1-3H3
• InChIKey: SLBHDYOWFKTHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoroethyl)-4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazole
• IUPAC传统名: 1-(2-fluoroethyl)-4-phenyl-5-(2,4,5-trimethoxyphenyl)imidazole
• 别名: 1-(2-fluoroethyl)-4-phenyl-5-(2,4,5-trimethoxyphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2458673
• LogD (pH = 7.4): 3.4041772
• Log P: 3.40673
• 摩尔折射率: 97.6772 cm^3
• 极化性: 39.871788 Å^3
• 极化表面积: 45.51 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.39
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 6