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

• ChemBase编号: 754640
• 分子式: C17H15N5O5
• 平均质量: 369.3315
• 单一同位素质量: 369.10731861
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(=O)N)c1cc2c(OCO2)cc1
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H15N5O5/c18-16(23)17-19-14(20-27-17)7-22-4-3-11-10(6-22)15(21-26-11)9-1-2-12-13(5-9)25-8-24-12/h1-2,5H,3-4,6-8H2,(H2,18,23)
• InChIKey: YRVCPVVZJQDDAT-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}-1,2,4-oxadiazole-5-carboxamide
• 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}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.14316
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.93074113
• LogD (pH = 7.4): 0.9936306
• Log P: 0.99454594
• 摩尔折射率: 93.1663 cm^3
• 极化性: 35.470425 Å^3
• 极化表面积: 129.74 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: 9
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.49
• 极化表面积: 129.74 Å^2
• 可自由旋转的化学键: 4