3-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methoxybenzamide

• ChemBase编号: 838074
• 分子式: C15H12FN3O4
• 平均质量: 317.2718832
• 单一同位素质量: 317.0811841
• SMILES: n1c(onc1CNC(=O)c1c(c(F)ccc1)OC)c1occc1
• Canonical SMILES: COc1c(F)cccc1C(=O)NCc1noc(n1)c1ccco1
• InChI: InChI=1S/C15H12FN3O4/c1-21-13-9(4-2-5-10(13)16)14(20)17-8-12-18-15(23-19-12)11-6-3-7-22-11/h2-7H,8H2,1H3,(H,17,20)
• InChIKey: PTKJBUNAPNUXIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methoxybenzamide
• IUPAC传统名: 3-fluoro-N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-methoxybenzamide
• 别名: 3-fluoro-N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.16126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0609448
• LogD (pH = 7.4): 2.0609443
• Log P: 2.060945
• 摩尔折射率: 88.9446 cm^3
• 极化性: 29.20848 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.88
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5