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

• ChemBase编号: 412220
• 分子式: C19H19F2N3O2
• 平均质量: 359.3698664
• 单一同位素质量: 359.1445333
• SMILES: N1(C(=O)CC(NC(=O)Nc2c(F)cccc2)C1)CCc1ccc(F)cc1
• Canonical SMILES: O=C(Nc1ccccc1F)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C19H19F2N3O2/c20-14-7-5-13(6-8-14)9-10-24-12-15(11-18(24)25)22-19(26)23-17-4-2-1-3-16(17)21/h1-8,15H,9-12H2,(H2,22,23,26)
• InChIKey: FOKGENUOVZUWDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.51221
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6432722
• LogD (pH = 7.4): 2.6432407
• Log P: 2.6432726
• 摩尔折射率: 94.3956 cm^3
• 极化性: 35.021862 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.43
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5