2-{5-[2-(difluoromethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylbutanamide

• ChemBase编号: 397130
• 分子式: C21H21F2N3O2
• 平均质量: 385.4071464
• 单一同位素质量: 385.16018337
• SMILES: n1(c(c(nc1)c1ccccc1)c1c(OC(F)F)cccc1)C(C(=O)NC)CC
• Canonical SMILES: CNC(=O)C(n1cnc(c1c1ccccc1OC(F)F)c1ccccc1)CC
• InChI: InChI=1S/C21H21F2N3O2/c1-3-16(20(27)24-2)26-13-25-18(14-9-5-4-6-10-14)19(26)15-11-7-8-12-17(15)28-21(22)23/h4-13,16,21H,3H2,1-2H3,(H,24,27)
• InChIKey: CZNCGMCFTHSUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(difluoromethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylbutanamide
• IUPAC传统名: 2-{5-[2-(difluoromethoxy)phenyl]-4-phenylimidazol-1-yl}-N-methylbutanamide
• 别名: 2-{5-[2-(difluoromethoxy)phenyl]-4-phenyl-1H-imidazol-1-yl}-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 14.668863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.297869
• LogD (pH = 7.4): 4.4317665
• Log P: 4.4338446
• 摩尔折射率: 101.9809 cm^3
• 极化性: 41.33334 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 4.61
• LOG S: -5.95
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6