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

• ChemBase编号: 791302
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(C(F)(F)F)cccc3)C2)c(occ1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1ccoc1C
• InChI: InChI=1S/C18H17F3N2O3/c1-11-14(6-7-26-11)17(25)22-13-8-16(24)23(10-13)9-12-4-2-3-5-15(12)18(19,20)21/h2-7,13H,8-10H2,1H3,(H,22,25)
• InChIKey: YLWQIYVMGXTBDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5744505
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2333384
• LogD (pH = 7.4): 2.2333384
• Log P: 2.2333384
• 摩尔折射率: 88.3833 cm^3
• 极化性: 32.2942 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: -3.9
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4