N,N-dimethyl-5-{[2-oxo-3-(trifluoromethyl)-1,2-dihydropyridin-1-yl]methyl}furan-2-carboxamide

• ChemBase编号: 855446
• 分子式: C14H13F3N2O3
• 平均质量: 314.2598296
• 单一同位素质量: 314.08782695
• SMILES: c1(c(=O)n(Cc2oc(C(=O)N(C)C)cc2)ccc1)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1cccc(c1=O)C(F)(F)F)C
• InChI: InChI=1S/C14H13F3N2O3/c1-18(2)13(21)11-6-5-9(22-11)8-19-7-3-4-10(12(19)20)14(15,16)17/h3-7H,8H2,1-2H3
• InChIKey: KQGLPOSXQLDUAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0032289
• LogD (pH = 7.4): 1.0032289
• Log P: 1.0032289
• 摩尔折射率: 73.9844 cm^3
• 极化性: 26.112698 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 0.99
• LOG S: -2.34
• 极化表面积: 55.45 Å^2
• 可自由旋转的化学键: 4