1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 783606
• 分子式: C13H14F4N4O2
• 平均质量: 334.2694728
• 单一同位素质量: 334.10528859
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)NCCN2C(=O)NCC2)cc1)F
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C(F)(F)F)NCCN1CCNC1=O
• InChI: InChI=1S/C13H14F4N4O2/c14-10-7-8(1-2-9(10)13(15,16)17)20-11(22)18-3-5-21-6-4-19-12(21)23/h1-2,7H,3-6H2,(H,19,23)(H2,18,20,22)
• InChIKey: GQDDDSXEEASQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[3-fluoro-4-(trifluoromethyl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.746916
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.0857816
• LogD (pH = 7.4): 1.0857798
• Log P: 1.0857816
• 摩尔折射率: 74.5792 cm^3
• 极化性: 26.514547 Å^3
• 极化表面积: 73.47 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: 2
• 质子供体: 3
• Log P: 2.3
• LOG S: -3.6
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 5