N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)furan-2-carboxamide

• ChemBase编号: 595848
• 分子式: C17H15F3N2O3
• 平均质量: 352.3078096
• 单一同位素质量: 352.10347701
• SMILES: N1(C(=O)CC(NC(=O)c2occc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccco1)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H15F3N2O3/c18-17(19,20)13-5-2-1-4-11(13)9-22-10-12(8-15(22)23)21-16(24)14-6-3-7-25-14/h1-7,12H,8-10H2,(H,21,24)
• InChIKey: WFIBTOBMUVSSKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)furan-2-carboxamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)furan-2-carboxamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.115973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9537781
• LogD (pH = 7.4): 1.953778
• Log P: 1.9537781
• 摩尔折射率: 83.1111 cm^3
• 极化性: 30.557037 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.61
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4