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

• ChemBase编号: 743001
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: N1(C(=O)CC(NC(=O)c2c(cco2)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1occc1C
• InChI: InChI=1S/C18H17F3N2O3/c1-11-6-7-26-16(11)17(25)22-13-8-15(24)23(10-13)9-12-4-2-3-5-14(12)18(19,20)21/h2-7,13H,8-10H2,1H3,(H,22,25)
• InChIKey: QCMFALPQSQQIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4671996
• LogD (pH = 7.4): 2.4671996
• Log P: 2.4671996
• 摩尔折射率: 88.1523 cm^3
• 极化性: 32.294987 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: 3.0
• LOG S: -4.04
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4