3-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-phenylurea

• ChemBase编号: 520599
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: N1(C(=O)CC(NC(=O)Nc2ccccc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccccc1)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H18FN3O2/c19-14-6-4-5-13(9-14)11-22-12-16(10-17(22)23)21-18(24)20-15-7-2-1-3-8-15/h1-9,16H,10-12H2,(H2,20,21,24)
• InChIKey: UFLYFVQXDZDGNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-phenylurea
• IUPAC传统名: 3-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1-phenylurea
• 别名: N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]-N'-phenylurea

理论计算性质

JChem

• Acid pKa: 13.55341
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2119095
• LogD (pH = 7.4): 2.211909
• Log P: 2.2119095
• 摩尔折射率: 89.4242 cm^3
• 极化性: 33.460255 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: 3.06
• LOG S: -3.81
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4