2-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide

• ChemBase编号: 699141
• 分子式: C13H12ClF3N2O2
• 平均质量: 320.6947896
• 单一同位素质量: 320.05393997
• SMILES: c1(C(=O)NC2CC(=O)N(C2)C)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C1CC(CN1C)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C13H12ClF3N2O2/c1-19-6-8(5-11(19)20)18-12(21)9-4-7(13(15,16)17)2-3-10(9)14/h2-4,8H,5-6H2,1H3,(H,18,21)
• InChIKey: RGVGWBUADWCYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-(1-methyl-5-oxo-3-pyrrolidinyl)-5-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.336028
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.773103
• LogD (pH = 7.4): 1.7731025
• Log P: 1.773103
• 摩尔折射率: 70.9124 cm^3
• 极化性: 26.113888 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2