5-(2-chlorophenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}furan-2-carboxamide

• ChemBase编号: 658431
• 分子式: C16H14ClN3O4
• 平均质量: 347.75306
• 单一同位素质量: 347.06728362
• SMILES: c1(oc(C(=O)NCCOc2nonc2C)cc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)NCCOc1nonc1C
• InChI: InChI=1S/C16H14ClN3O4/c1-10-16(20-24-19-10)22-9-8-18-15(21)14-7-6-13(23-14)11-4-2-3-5-12(11)17/h2-7H,8-9H2,1H3,(H,18,21)
• InChIKey: LFZGNEFKBMKVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chlorophenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}furan-2-carboxamide
• IUPAC传统名: 5-(2-chlorophenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}furan-2-carboxamide
• 别名: 5-(2-chlorophenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.44621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2378025
• LogD (pH = 7.4): 2.2378025
• Log P: 2.2378025
• 摩尔折射率: 88.0703 cm^3
• 极化性: 33.773914 Å^3
• 极化表面积: 90.39 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: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.2
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6