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

• ChemBase编号: 591035
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(C(=O)CC(C1)NC(=O)NCCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCCNC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-2-7-20-15(24)21-12-8-14(23)22(10-12)9-11-5-3-4-6-13(11)16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24)
• InChIKey: GFHLMVXIWNLNSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.331724
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8088179
• LogD (pH = 7.4): 1.8088175
• Log P: 1.8088179
• 摩尔折射率: 82.8957 cm^3
• 极化性: 30.895844 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: 3.49
• LOG S: -3.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3