N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)oxane-4-carboxamide

• ChemBase编号: 650291
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: N1(C(=O)CC(NC(=O)C2CCOCC2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(C1CCOCC1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O3/c19-18(20,21)15-4-2-1-3-13(15)10-23-11-14(9-16(23)24)22-17(25)12-5-7-26-8-6-12/h1-4,12,14H,5-11H2,(H,22,25)
• InChIKey: NXPRQQOPESJTDE-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)oxane-4-carboxamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)oxane-4-carboxamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.881625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4603627
• LogD (pH = 7.4): 1.4603627
• Log P: 1.4603628
• 摩尔折射率: 88.8004 cm^3
• 极化性: 33.418125 Å^3
• 极化表面积: 58.64 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: 1.78
• LOG S: -2.76
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4