1-{2-[5-(3,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one

• ChemBase编号: 727446
• 分子式: C20H18F2N4O
• 平均质量: 368.3799264
• 单一同位素质量: 368.14486766
• SMILES: n1c(c(n(c1)CCN1C(=O)NCC1)c1cc(c(cc1)F)F)c1ccccc1
• Canonical SMILES: O=C1NCCN1CCn1cnc(c1c1ccc(c(c1)F)F)c1ccccc1
• InChI: InChI=1S/C20H18F2N4O/c21-16-7-6-15(12-17(16)22)19-18(14-4-2-1-3-5-14)24-13-26(19)11-10-25-9-8-23-20(25)27/h1-7,12-13H,8-11H2,(H,23,27)
• InChIKey: NOTVIADOZPWZTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.947498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6939907
• LogD (pH = 7.4): 2.9241257
• Log P: 2.9283023
• 摩尔折射率: 98.0149 cm^3
• 极化性: 39.149284 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.28
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5