N-(2-methoxyethyl)-5-[2-(trifluoromethoxy)phenyl]furan-2-carboxamide

• ChemBase编号: 783490
• 分子式: C15H14F3NO4
• 平均质量: 329.2711696
• 单一同位素质量: 329.08749259
• SMILES: c1(oc(C(=O)NCCOC)cc1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: COCCNC(=O)c1ccc(o1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H14F3NO4/c1-21-9-8-19-14(20)13-7-6-11(22-13)10-4-2-3-5-12(10)23-15(16,17)18/h2-7H,8-9H2,1H3,(H,19,20)
• InChIKey: GVMVMGGCKGNKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-[2-(trifluoromethoxy)phenyl]furan-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-[2-(trifluoromethoxy)phenyl]furan-2-carboxamide
• 别名: N-(2-methoxyethyl)-5-[2-(trifluoromethoxy)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.412855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0591714
• LogD (pH = 7.4): 3.0591714
• Log P: 3.0591714
• 摩尔折射率: 71.5515 cm^3
• 极化性: 29.068087 Å^3
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.94
• 极化表面积: 60.7 Å^2
• 可自由旋转的化学键: 7