4-ethyl-5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2,3-thiadiazole

• ChemBase编号: 673991
• 分子式: C17H15FN4O2S
• 平均质量: 358.3900032
• 单一同位素质量: 358.08997496
• SMILES: c12c(noc2CCN(C(=O)c2c(nns2)CC)C1)c1c(F)cccc1
• Canonical SMILES: CCc1nnsc1C(=O)N1CCc2c(C1)c(no2)c1ccccc1F
• InChI: InChI=1S/C17H15FN4O2S/c1-2-13-16(25-21-19-13)17(23)22-8-7-14-11(9-22)15(20-24-14)10-5-3-4-6-12(10)18/h3-6H,2,7-9H2,1H3
• InChIKey: DQWLXYIXDOJVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-[3-(2-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-ethyl-5-[3-(2-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• 别名: 5-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-(2-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8203053
• LogD (pH = 7.4): 2.8203056
• Log P: 2.8203056
• 摩尔折射率: 92.563 cm^3
• 极化性: 34.772762 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3