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

• ChemBase编号: 454303
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)CC(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H22N4O4/c1-12(2)7-19-21-18(22-28-19)10-24-6-5-15-14(9-24)20(23-27-15)13-3-4-16-17(8-13)26-11-25-16/h3-4,8,12H,5-7,9-11H2,1-2H3
• InChIKey: SICNFTOUSQRXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2H-1,3-benzodioxol-5-yl)-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-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-5-(2-methylpropyl)-1,2,4-oxadiazole
• 别名: 3-(1,3-benzodioxol-5-yl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.226402
• LogD (pH = 7.4): 3.4048057
• Log P: 3.407628
• 摩尔折射率: 102.8279 cm^3
• 极化性: 39.815147 Å^3
• 极化表面积: 86.65 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: 8
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.24
• 极化表面积: 86.65 Å^2
• 可自由旋转的化学键: 5