3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide

• ChemBase编号: 855632
• 分子式: C14H14FN7O2
• 平均质量: 331.3050632
• 单一同位素质量: 331.11930094
• SMILES: c1(nc(on1)CCC(=O)NC(c1nnn[nH]1)C)c1c(F)cccc1
• Canonical SMILES: O=C(NC(c1nnn[nH]1)C)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C14H14FN7O2/c1-8(13-18-21-22-19-13)16-11(23)6-7-12-17-14(20-24-12)9-4-2-3-5-10(9)15/h2-5,8H,6-7H2,1H3,(H,16,23)(H,18,19,21,22)
• InChIKey: CWONUHNQDJKYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]propanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-tetrazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 4.0463123
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.25394642
• LogD (pH = 7.4): -0.07684203
• Log P: 1.4675503
• 摩尔折射率: 95.0486 cm^3
• 极化性: 30.625765 Å^3
• 极化表面积: 122.48 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: 7
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.47
• 极化表面积: 122.48 Å^2
• 可自由旋转的化学键: 6