3-ethyl-1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}urea

• ChemBase编号: 610875
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: N1(C(=O)CC(NC(=O)NCC)C1)CCc1ccc(F)cc1
• Canonical SMILES: CCNC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C15H20FN3O2/c1-2-17-15(21)18-13-9-14(20)19(10-13)8-7-11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3,(H2,17,18,21)
• InChIKey: MIERMVLQJNFUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}urea
• IUPAC传统名: 3-ethyl-1-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}urea
• 别名: N-ethyl-N'-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}urea

理论计算性质

JChem

• Acid pKa: 14.601891
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.83981013
• LogD (pH = 7.4): 0.83981013
• Log P: 0.8398102
• 摩尔折射率: 77.3694 cm^3
• 极化性: 29.436634 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: 2.64
• LOG S: -3.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4