1-(3-cyano-4-methoxyphenyl)-3-ethyl-3-(2,2,2-trifluoroethyl)urea

• ChemBase编号: 486314
• 分子式: C13H14F3N3O2
• 平均质量: 301.2643696
• 单一同位素质量: 301.10381136
• SMILES: C(=O)(N(CC(F)(F)F)CC)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: CCN(C(=O)Nc1ccc(c(c1)C#N)OC)CC(F)(F)F
• InChI: InChI=1S/C13H14F3N3O2/c1-3-19(8-13(14,15)16)12(20)18-10-4-5-11(21-2)9(6-10)7-17/h4-6H,3,8H2,1-2H3,(H,18,20)
• InChIKey: NDKFLXROSNAXNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methoxyphenyl)-3-ethyl-3-(2,2,2-trifluoroethyl)urea
• IUPAC传统名: 1-(3-cyano-4-methoxyphenyl)-3-ethyl-3-(2,2,2-trifluoroethyl)urea
• 别名: N'-(3-cyano-4-methoxyphenyl)-N-ethyl-N-(2,2,2-trifluoroethyl)urea

理论计算性质

JChem

• Acid pKa: 13.60052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3350918
• LogD (pH = 7.4): 2.3350916
• Log P: 2.3350918
• 摩尔折射率: 71.7746 cm^3
• 极化性: 25.648224 Å^3
• 极化表面积: 65.36 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.28
• 极化表面积: 65.36 Å^2
• 可自由旋转的化学键: 5