3-[(4-fluorophenyl)formamido]-N-(5-oxo-1-propylpyrrolidin-3-yl)propanamide

• ChemBase编号: 618557
• 分子式: C17H22FN3O3
• 平均质量: 335.3732832
• 单一同位素质量: 335.1645198
• SMILES: C1(=O)N(CC(C1)NC(=O)CCNC(=O)c1ccc(cc1)F)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H22FN3O3/c1-2-9-21-11-14(10-16(21)23)20-15(22)7-8-19-17(24)12-3-5-13(18)6-4-12/h3-6,14H,2,7-11H2,1H3,(H,19,24)(H,20,22)
• InChIKey: SGEWJZQCJUHFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)formamido]-N-(5-oxo-1-propylpyrrolidin-3-yl)propanamide
• IUPAC传统名: 3-[(4-fluorophenyl)formamido]-N-(5-oxo-1-propylpyrrolidin-3-yl)propanamide
• 别名: 4-fluoro-N-{3-oxo-3-[(5-oxo-1-propylpyrrolidin-3-yl)amino]propyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.408451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44497138
• LogD (pH = 7.4): 0.44497162
• Log P: 0.44497165
• 摩尔折射率: 87.1258 cm^3
• 极化性: 33.013256 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.79
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7