1-(3-chloro-5-fluorophenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 757716
• 分子式: C12H14ClFN4O2
• 平均质量: 300.7165632
• 单一同位素质量: 300.07893161
• SMILES: C1(=O)N(CCNC(=O)Nc2cc(cc(c2)F)Cl)CCN1
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)Cl)NCCN1CCNC1=O
• InChI: InChI=1S/C12H14ClFN4O2/c13-8-5-9(14)7-10(6-8)17-11(19)15-1-3-18-4-2-16-12(18)20/h5-7H,1-4H2,(H,16,20)(H2,15,17,19)
• InChIKey: MYKLDUHJVUWJQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-fluorophenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(3-chloro-5-fluorophenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-(3-chloro-5-fluorophenyl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• 质子供体: 3
• LogD (pH = 5.5): 0.81197774
• LogD (pH = 7.4): 0.81197464
• Log P: 0.8119778
• 摩尔折射率: 73.4103 cm^3
• 极化性: 27.067244 Å^3
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.506403
• 质子受体: 2

Provided by Chembridge

• 质子供体: 3
• Log P: 1.89
• LOG S: -3.01
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2