1-(4-ethoxy-2-fluorophenyl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea

• ChemBase编号: 504891
• 分子式: C15H19FN4O2S
• 平均质量: 338.4003632
• 单一同位素质量: 338.12127509
• SMILES: c1(n(c(cn1)CNC(=O)Nc1c(cc(cc1)OCC)F)C)SC
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C15H19FN4O2S/c1-4-22-11-5-6-13(12(16)7-11)19-14(21)17-8-10-9-18-15(23-3)20(10)2/h5-7,9H,4,8H2,1-3H3,(H2,17,19,21)
• InChIKey: FZSAPRFRGKYRTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-(4-ethoxy-2-fluorophenyl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.722186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.410391
• LogD (pH = 7.4): 2.503693
• Log P: 2.5050728
• 摩尔折射率: 90.4964 cm^3
• 极化性: 33.500107 Å^3
• 极化表面积: 68.18 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: 2
• Log P: 1.93
• LOG S: -3.32
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6