N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 588212
• 分子式: C17H16N6O4
• 平均质量: 368.34674
• 单一同位素质量: 368.12330302
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1nc(on1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N6O4/c24-16(11-8-23-4-3-18-7-15(23)20-11)19-6-14-21-17(27-22-14)10-1-2-12-13(5-10)26-9-25-12/h1-2,5,8,18H,3-4,6-7,9H2,(H,19,24)
• InChIKey: HYXZQVOKMBODTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.899785
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.38625824
• LogD (pH = 7.4): 0.6641793
• Log P: 0.72521996
• 摩尔折射率: 103.7265 cm^3
• 极化性: 35.616596 Å^3
• 极化表面积: 116.33 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: 8
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.09
• 极化表面积: 116.33 Å^2
• 可自由旋转的化学键: 4