5-[(dimethylamino)methyl]-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}furan-2-carboxamide

• ChemBase编号: 826888
• 分子式: C16H16F4N2O2
• 平均质量: 344.3040528
• 单一同位素质量: 344.11479064
• SMILES: c1(oc(cc1)CN(C)C)C(=O)NCc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)NCc1cc(F)ccc1C(F)(F)F)C
• InChI: InChI=1S/C16H16F4N2O2/c1-22(2)9-12-4-6-14(24-12)15(23)21-8-10-7-11(17)3-5-13(10)16(18,19)20/h3-7H,8-9H2,1-2H3,(H,21,23)
• InChIKey: ZOCJTWILJNUDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethylamino)methyl]-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}furan-2-carboxamide
• IUPAC传统名: 5-[(dimethylamino)methyl]-N-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}furan-2-carboxamide
• 别名: 5-[(dimethylamino)methyl]-N-[5-fluoro-2-(trifluoromethyl)benzyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.794991
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.65902853
• LogD (pH = 7.4): 2.3218098
• Log P: 2.7142303
• 摩尔折射率: 81.6469 cm^3
• 极化性: 29.448914 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.02
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6