1-(4-chloro-2-fluorophenyl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea

• ChemBase编号: 495683
• 分子式: C15H17ClFN3O2
• 平均质量: 325.7657832
• 单一同位素质量: 325.0993327
• SMILES: n1oc(cc1CNC(=O)Nc1c(cc(cc1)Cl)F)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1ccc(cc1F)Cl)C
• InChI: InChI=1S/C15H17ClFN3O2/c1-9(2)5-12-7-11(20-22-12)8-18-15(21)19-14-4-3-10(16)6-13(14)17/h3-4,6-7,9H,5,8H2,1-2H3,(H2,18,19,21)
• InChIKey: NZMRVJRFJQKYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorophenyl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• IUPAC传统名: 1-(4-chloro-2-fluorophenyl)-3-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}urea
• 别名: N-(4-chloro-2-fluorophenyl)-N'-[(5-isobutylisoxazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.499047
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4719937
• LogD (pH = 7.4): 3.4719625
• Log P: 3.471995
• 摩尔折射率: 83.8713 cm^3
• 极化性: 30.855648 Å^3
• 极化表面积: 67.16 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: 3
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.22
• 极化表面积: 67.16 Å^2
• 可自由旋转的化学键: 5