4-(2-oxopyrrolidin-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]butanamide

• ChemBase编号: 572304
• 分子式: C15H17F3N2O2
• 平均质量: 314.3028896
• 单一同位素质量: 314.12421245
• SMILES: c1(c(cc(cc1F)CNC(=O)CCCN1C(=O)CCC1)F)F
• Canonical SMILES: O=C(NCc1cc(F)c(c(c1)F)F)CCCN1CCCC1=O
• InChI: InChI=1S/C15H17F3N2O2/c16-11-7-10(8-12(17)15(11)18)9-19-13(21)3-1-5-20-6-2-4-14(20)22/h7-8H,1-6,9H2,(H,19,21)
• InChIKey: INLLCQUVDDBCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxopyrrolidin-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]butanamide
• IUPAC传统名: 4-(2-oxopyrrolidin-1-yl)-N-[(3,4,5-trifluorophenyl)methyl]butanamide
• 别名: 4-(2-oxopyrrolidin-1-yl)-N-(3,4,5-trifluorobenzyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.367754
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2170362
• LogD (pH = 7.4): 1.217036
• Log P: 1.2170364
• 摩尔折射率: 74.6743 cm^3
• 极化性: 27.826326 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6