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

• ChemBase编号: 845315
• 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)CC(C)C)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCc2c(C1)c(no2)c1cccc(c1)F)C
• InChI: InChI=1S/C19H21FN4O2/c1-12(2)8-18-21-17(22-26-18)11-24-7-6-16-15(10-24)19(23-25-16)13-4-3-5-14(20)9-13/h3-5,9,12H,6-8,10-11H2,1-2H3
• InChIKey: WALVWSMUYDJREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• 别名: 3-(3-fluorophenyl)-5-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.6780334
• LogD (pH = 7.4): 3.8645196
• Log P: 3.8675
• 摩尔折射率: 97.2774 cm^3
• 极化性: 37.003475 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.19
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5