5-tert-butyl-4-{[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 477011
• 分子式: C16H17F3N2O3
• 平均质量: 342.3129896
• 单一同位素质量: 342.11912707
• SMILES: c1(c(=O)n(Cc2c(oc(c2)C(=O)N)C(C)(C)C)ccc1)C(F)(F)F
• Canonical SMILES: NC(=O)c1oc(c(c1)Cn1cccc(c1=O)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C16H17F3N2O3/c1-15(2,3)12-9(7-11(24-12)13(20)22)8-21-6-4-5-10(14(21)23)16(17,18)19/h4-7H,8H2,1-3H3,(H2,20,22)
• InChIKey: ZGMLKIYLVSSWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-4-{[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-tert-butyl-4-{[2-oxo-3-(trifluoromethyl)pyridin-1-yl]methyl}furan-2-carboxamide
• 别名: 5-tert-butyl-4-{[2-oxo-3-(trifluoromethyl)pyridin-1(2H)-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.725569
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.100933
• LogD (pH = 7.4): 2.100933
• Log P: 2.100933
• 摩尔折射率: 82.8569 cm^3
• 极化性: 29.645555 Å^3
• 极化表面积: 76.54 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: 2.17
• LOG S: -3.55
• 极化表面积: 78.23 Å^2
• 可自由旋转的化学键: 5