1-(3-acetylphenyl)-3-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}urea

• ChemBase编号: 700923
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: N1(C(=O)CC(NC(=O)Nc2cc(C(=O)C)ccc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)C)NC1CN(C(=O)C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O3/c1-13(25)15-3-2-4-17(9-15)22-20(27)23-18-10-19(26)24(12-18)11-14-5-7-16(21)8-6-14/h2-9,18H,10-12H2,1H3,(H2,22,23,27)
• InChIKey: NVXFMRHCUCDLPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-acetylphenyl)-3-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}urea
• IUPAC传统名: 1-(3-acetylphenyl)-3-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}urea
• 别名: N-(3-acetylphenyl)-N'-[1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinyl]urea

理论计算性质

JChem

• Acid pKa: 13.243301
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.769557
• LogD (pH = 7.4): 1.7695564
• Log P: 1.769557
• 摩尔折射率: 99.827 cm^3
• 极化性: 37.216373 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.1
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5