1-{2-[5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 489317
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c1(c(ncn1CCN1C(=O)CCC1)c1ccccc1)c1c(cc(cc1)C)F
• Canonical SMILES: Cc1ccc(c(c1)F)c1n(CCN2CCCC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C22H22FN3O/c1-16-9-10-18(19(23)14-16)22-21(17-6-3-2-4-7-17)24-15-26(22)13-12-25-11-5-8-20(25)27/h2-4,6-7,9-10,14-15H,5,8,11-13H2,1H3
• InChIKey: ARUBBCXQRWVNJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[5-(2-fluoro-4-methylphenyl)-4-phenylimidazol-1-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[5-(2-fluoro-4-methylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.660882
• LogD (pH = 7.4): 3.8051438
• Log P: 3.8074193
• 摩尔折射率: 104.1306 cm^3
• 极化性: 42.009136 Å^3
• 极化表面积: 38.13 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: 3.73
• LOG S: -5.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5