1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea

• ChemBase编号: 457382
• 分子式: C14H15F3N4O3S
• 平均质量: 376.3541096
• 单一同位素质量: 376.08169602
• SMILES: N1(C(=O)N(CC1=O)C)c1cc(NC(=O)NCCSC(F)(F)F)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(=O)CN(C1=O)C)NCCSC(F)(F)F
• InChI: InChI=1S/C14H15F3N4O3S/c1-20-8-11(22)21(13(20)24)10-4-2-3-9(7-10)19-12(23)18-5-6-25-14(15,16)17/h2-4,7H,5-6,8H2,1H3,(H2,18,19,23)
• InChIKey: RNFITWWWALNXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-3-{2-[(trifluoromethyl)sulfanyl]ethyl}urea
• 别名: N-[3-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]-N'-{2-[(trifluoromethyl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.785266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9158092
• LogD (pH = 7.4): 1.9158075
• Log P: 1.9158093
• 摩尔折射率: 86.406 cm^3
• 极化性: 31.707754 Å^3
• 极化表面积: 81.75 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: 1.96
• LOG S: -3.62
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6