1-(4-chloro-2-fluorophenyl)-3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea

• ChemBase编号: 475503
• 分子式: C14H17ClFN3O3
• 平均质量: 329.7544832
• 单一同位素质量: 329.09424732
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c(cc(cc1)Cl)F)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)NC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C14H17ClFN3O3/c1-22-5-4-19-8-10(7-13(19)20)17-14(21)18-12-3-2-9(15)6-11(12)16/h2-3,6,10H,4-5,7-8H2,1H3,(H2,17,18,21)
• InChIKey: OXEKSRLNJXSGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-fluorophenyl)-3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea
• IUPAC传统名: 1-(4-chloro-2-fluorophenyl)-3-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea
• 别名: N-(4-chloro-2-fluorophenyl)-N'-[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]urea

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.31
• 极化表面积: 70.67 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.503706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0445051
• LogD (pH = 7.4): 1.044473
• Log P: 1.0445055
• 摩尔折射率: 80.6599 cm^3
• 极化性: 30.287376 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5