1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(methoxymethyl)cyclopropyl]-3-methylurea

• ChemBase编号: 413890
• 分子式: C14H16F4N2O2
• 平均质量: 320.2826528
• 单一同位素质量: 320.11479064
• SMILES: C(=O)(N(C1(CC1)COC)C)Nc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: COCC1(CC1)N(C(=O)Nc1cc(F)cc(c1)C(F)(F)F)C
• InChI: InChI=1S/C14H16F4N2O2/c1-20(13(3-4-13)8-22-2)12(21)19-11-6-9(14(16,17)18)5-10(15)7-11/h5-7H,3-4,8H2,1-2H3,(H,19,21)
• InChIKey: NRJJRZFIEVFJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(methoxymethyl)cyclopropyl]-3-methylurea
• IUPAC传统名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-[1-(methoxymethyl)cyclopropyl]-3-methylurea
• 别名: N'-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[1-(methoxymethyl)cyclopropyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 12.645068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.687671
• LogD (pH = 7.4): 2.6876686
• Log P: 2.687671
• 摩尔折射率: 73.7255 cm^3
• 极化性: 26.540836 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 2.61
• LOG S: -3.77
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5