5-[(dimethylamino)methyl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 743688
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: C(NC(=O)c1oc(cc1)CN(C)C)(C(F)(F)F)c1ncccc1
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NC(C(F)(F)F)c1ccccn1)C
• InChI: InChI=1S/C15H16F3N3O2/c1-21(2)9-10-6-7-12(23-10)14(22)20-13(15(16,17)18)11-5-3-4-8-19-11/h3-8,13H,9H2,1-2H3,(H,20,22)
• InChIKey: YBYUYTMOWATYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 8.61171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33444437
• LogD (pH = 7.4): 1.2969168
• Log P: 1.4767531
• 摩尔折射率: 77.9731 cm^3
• 极化性: 28.822165 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -1.77
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6