1-(4-ethoxy-2-fluorophenyl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea

• ChemBase编号: 828981
• 分子式: C16H22FN3O3
• 平均质量: 323.3625832
• 单一同位素质量: 323.1645198
• SMILES: C1(=O)N(CC(C1)NC(=O)Nc1c(cc(cc1)OCC)F)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)Nc1ccc(cc1F)OCC
• InChI: InChI=1S/C16H22FN3O3/c1-3-7-20-10-11(8-15(20)21)18-16(22)19-14-6-5-12(23-4-2)9-13(14)17/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,18,19,22)
• InChIKey: UUCGIRGKOLTINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-(5-oxo-1-propylpyrrolidin-3-yl)urea
• 别名: N-(4-ethoxy-2-fluorophenyl)-N'-(5-oxo-1-propylpyrrolidin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.725951
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5659031
• LogD (pH = 7.4): 1.5658839
• Log P: 1.5659034
• 摩尔折射率: 85.296 cm^3
• 极化性: 31.973549 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6