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

• ChemBase编号: 535911
• 分子式: C16H20FN3O2
• 平均质量: 305.3473032
• 单一同位素质量: 305.15395512
• SMILES: N1(C(=O)CC(NC(=O)NCC=C)C1)CCc1ccc(F)cc1
• Canonical SMILES: C=CCNC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O2/c1-2-8-18-16(22)19-14-10-15(21)20(11-14)9-7-12-3-5-13(17)6-4-12/h2-6,14H,1,7-11H2,(H2,18,19,22)
• InChIKey: UYJMCKOEJGEFQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57755
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.214252
• LogD (pH = 7.4): 1.214252
• Log P: 1.214252
• 摩尔折射率: 81.7835 cm^3
• 极化性: 31.020191 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: 3.06
• LOG S: -3.26
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6