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

• ChemBase编号: 498737
• 分子式: C18H17N5O5
• 平均质量: 383.35808
• 单一同位素质量: 383.12296867
• SMILES: c12c(noc1CCN(C2)Cc1nc(on1)C(=O)NC)c1cc2c(OCO2)cc1
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H17N5O5/c1-19-17(24)18-20-15(21-28-18)8-23-5-4-12-11(7-23)16(22-27-12)10-2-3-13-14(6-10)26-9-25-13/h2-3,6H,4-5,7-9H2,1H3,(H,19,24)
• InChIKey: PGBHHUGSCBRZSS-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}-N-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}-N-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}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611391
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1664137
• LogD (pH = 7.4): 1.2292452
• Log P: 1.2301328
• 摩尔折射率: 98.063 cm^3
• 极化性: 37.297695 Å^3
• 极化表面积: 115.75 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: 0.67
• LOG S: -2.57
• 极化表面积: 115.75 Å^2
• 可自由旋转的化学键: 4