3-[(3-methyloxetan-3-yl)methyl]-1-(2,3,5-trifluorophenyl)urea

• ChemBase编号: 443101
• 分子式: C12H13F3N2O2
• 平均质量: 274.2390296
• 单一同位素质量: 274.09291233
• SMILES: c1(c(c(cc(c1)F)F)F)NC(=O)NCC1(COC1)C
• Canonical SMILES: O=C(Nc1cc(F)cc(c1F)F)NCC1(C)COC1
• InChI: InChI=1S/C12H13F3N2O2/c1-12(5-19-6-12)4-16-11(18)17-9-3-7(13)2-8(14)10(9)15/h2-3H,4-6H2,1H3,(H2,16,17,18)
• InChIKey: SOIQBHDXPHSLMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methyloxetan-3-yl)methyl]-1-(2,3,5-trifluorophenyl)urea
• IUPAC传统名: 3-[(3-methyloxetan-3-yl)methyl]-1-(2,3,5-trifluorophenyl)urea
• 别名: N-[(3-methyloxetan-3-yl)methyl]-N'-(2,3,5-trifluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.0808525
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7516568
• LogD (pH = 7.4): 1.7515718
• Log P: 1.7516578
• 摩尔折射率: 63.3252 cm^3
• 极化性: 23.002205 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.05
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3