1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 818096
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: n1(c(cnc1)CNC(=O)Nc1c(cc(OC(F)F)cc1)C)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)Nc1ccc(cc1C)OC(F)F)C
• InChI: InChI=1S/C17H22F2N4O2/c1-11(2)9-23-10-20-7-13(23)8-21-17(24)22-15-5-4-14(6-12(15)3)25-16(18)19/h4-7,10-11,16H,8-9H2,1-3H3,(H2,21,22,24)
• InChIKey: RHVFNAAMAHEIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-{[3-(2-methylpropyl)imidazol-4-yl]methyl}urea
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-[(1-isobutyl-1H-imidazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.179753
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.902381
• LogD (pH = 7.4): 3.345077
• Log P: 3.3775785
• 摩尔折射率: 92.0935 cm^3
• 极化性: 33.828236 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.6
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7