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

• ChemBase编号: 440705
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC=C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: C=CCNC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/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/h2-6,12H,1,7-10H2,(H2,20,21,24)
• InChIKey: MWODUXXJGXXIOB-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-(prop-2-en-1-yl)urea
• IUPAC传统名: 1-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-3-(prop-2-en-1-yl)urea
• 别名: N-allyl-N'-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}urea

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.6607373
• LogD (pH = 7.4): 1.6607368
• Log P: 1.6607374
• 摩尔折射率: 82.7858 cm^3
• 极化性: 30.642607 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
• Acid pKa: 13.223682

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5