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

• ChemBase编号: 413819
• 分子式: C15H16FN7O2S
• 平均质量: 377.3966432
• 单一同位素质量: 377.10702201
• SMILES: c1(nc(on1)CCC(=O)NCCSc1n(nnn1)C)c1c(F)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1F)NCCSc1nnnn1C
• InChI: InChI=1S/C15H16FN7O2S/c1-23-15(19-21-22-23)26-9-8-17-12(24)6-7-13-18-14(20-25-13)10-4-2-3-5-11(10)16/h2-5H,6-9H2,1H3,(H,17,24)
• InChIKey: WMTJGJPQDXHPGB-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-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• 别名: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.275393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.965877
• LogD (pH = 7.4): 1.965877
• Log P: 1.965877
• 摩尔折射率: 118.3555 cm^3
• 极化性: 35.449707 Å^3
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.72
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 8