N-methyl-5-{[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 628762
• 分子式: C14H13F3N2O3
• 平均质量: 314.2598296
• 单一同位素质量: 314.08782695
• SMILES: n1(c(=O)cc(C(F)(F)F)cc1C)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1c(C)cc(cc1=O)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O3/c1-8-5-9(14(15,16)17)6-12(20)19(8)7-10-3-4-11(22-10)13(21)18-2/h3-6H,7H2,1-2H3,(H,18,21)
• InChIKey: UIWURLVYQKPNQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[6-methyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}furan-2-carboxamide
• IUPAC传统名: N-methyl-5-{[2-methyl-6-oxo-4-(trifluoromethyl)pyridin-1-yl]methyl}furan-2-carboxamide
• 别名: N-methyl-5-{[6-methyl-2-oxo-4-(trifluoromethyl)pyridin-1(2H)-yl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.8044405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8294363
• LogD (pH = 7.4): 0.8294361
• Log P: 0.8294363
• 摩尔折射率: 74.8317 cm^3
• 极化性: 26.112774 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.71
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 4