1-[(3-fluorophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea

• ChemBase编号: 746803
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: N1(C(=O)CC(C1)NC(=O)NCc1cc(F)ccc1)c1ccccc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)c1ccccc1)NCc1cccc(c1)F
• InChI: InChI=1S/C18H18FN3O2/c19-14-6-4-5-13(9-14)11-20-18(24)21-15-10-17(23)22(12-15)16-7-2-1-3-8-16/h1-9,15H,10-12H2,(H2,20,21,24)
• InChIKey: MJZNZSZYNDJQCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
• 别名: N-(3-fluorobenzyl)-N'-(5-oxo-1-phenyl-3-pyrrolidinyl)urea

理论计算性质

JChem

• Acid pKa: 14.041144
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8522995
• LogD (pH = 7.4): 1.8522993
• Log P: 1.8522995
• 摩尔折射率: 87.6434 cm^3
• 极化性: 33.460175 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4