3-ethyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea

• ChemBase编号: 318296
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCNC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2/c1-2-19-14(23)20-11-7-13(22)21(9-11)8-10-5-3-4-6-12(10)15(16,17)18/h3-6,11H,2,7-9H2,1H3,(H2,19,20,23)
• InChIKey: IERHQWDDTTYNSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea
• IUPAC传统名: 3-ethyl-1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)urea
• 别名: N-ethyl-N'-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}urea

理论计算性质

JChem

• Acid pKa: 13.255778
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2862954
• LogD (pH = 7.4): 1.2862949
• Log P: 1.2862955
• 摩尔折射率: 78.3717 cm^3
• 极化性: 29.085493 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.96
• LOG S: -3.33
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3