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

• ChemBase编号: 786415
• 分子式: C15H11FN4O2S
• 平均质量: 330.3368432
• 单一同位素质量: 330.05867483
• SMILES: c12c(noc2CCN(C(=O)c2nnsc2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1csnn1
• InChI: InChI=1S/C15H11FN4O2S/c16-10-3-1-2-9(6-10)14-11-7-20(5-4-13(11)22-18-14)15(21)12-8-23-19-17-12/h1-3,6,8H,4-5,7H2
• InChIKey: FAVGRLRITQHFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• IUPAC传统名: 4-[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1,2,3-thiadiazole
• 别名: 3-(3-fluorophenyl)-5-(1,2,3-thiadiazol-4-ylcarbonyl)-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): 2.24181
• LogD (pH = 7.4): 2.2418106
• Log P: 2.2418106
• 摩尔折射率: 83.1885 cm^3
• 极化性: 31.188768 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.09
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 2