5-tert-butyl-3-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 518087
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(C)(C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1noc2c1CN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C19H21FN4O2/c1-19(2,3)18-21-16(22-26-18)11-24-8-7-15-14(10-24)17(23-25-15)12-5-4-6-13(20)9-12/h4-6,9H,7-8,10-11H2,1-3H3
• InChIKey: AGGWUHLHUWIHRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-3-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-tert-butyl-3-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole
• 别名: 5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-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): 4.0928855
• LogD (pH = 7.4): 4.2632375
• Log P: 4.265906
• 摩尔折射率: 97.2033 cm^3
• 极化性: 37.003056 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4