3-(5-oxo-1-propylpyrrolidin-3-yl)-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 585207
• 分子式: C15H18F3N3O2S
• 平均质量: 361.3825296
• 单一同位素质量: 361.10718249
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1cc(SC(F)(F)F)ccc1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H18F3N3O2S/c1-2-6-21-9-11(8-13(21)22)20-14(23)19-10-4-3-5-12(7-10)24-15(16,17)18/h3-5,7,11H,2,6,8-9H2,1H3,(H2,19,20,23)
• InChIKey: JJWUCKKIVKKLMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-oxo-1-propylpyrrolidin-3-yl)-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-(5-oxo-1-propylpyrrolidin-3-yl)-1-{3-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-(5-oxo-1-propylpyrrolidin-3-yl)-N'-{3-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.240947
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.192791
• LogD (pH = 7.4): 3.1927903
• Log P: 3.192791
• 摩尔折射率: 86.8533 cm^3
• 极化性: 32.146004 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6