N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]acetamide

• ChemBase编号: 450744
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: C1(=O)N(CC(C1)NCC(=O)Nc1cc(c(cc1)C)F)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NCC(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C16H22FN3O2/c1-3-6-20-10-13(8-16(20)22)18-9-15(21)19-12-5-4-11(2)14(17)7-12/h4-5,7,13,18H,3,6,8-10H2,1-2H3,(H,19,21)
• InChIKey: TXCRNXHBMYBBTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]acetamide
• IUPAC传统名: N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]acetamide
• 别名: N-(3-fluoro-4-methylphenyl)-2-[(5-oxo-1-propylpyrrolidin-3-yl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.340504
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4035401
• LogD (pH = 7.4): 1.1891998
• Log P: 1.4985081
• 摩尔折射率: 83.6863 cm^3
• 极化性: 31.560457 Å^3
• 极化表面积: 61.44 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: 3.13
• LOG S: -4.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6