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

• ChemBase编号: 605313
• 分子式: C17H16N6O4
• 平均质量: 368.34674
• 单一同位素质量: 368.12330302
• SMILES: c12C(C(=O)NCc3nc(on3)c3cc4c(OCO4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N6O4/c24-16(15-14-10(3-4-18-15)20-7-21-14)19-6-13-22-17(27-23-13)9-1-2-11-12(5-9)26-8-25-11/h1-2,5,7,15,18H,3-4,6,8H2,(H,19,24)(H,20,21)
• InChIKey: NEXMLIKUTMEDIJ-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}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.918481
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0032262
• LogD (pH = 7.4): 0.2012657
• Log P: 0.30248627
• 摩尔折射率: 103.343 cm^3
• 极化性: 35.81557 Å^3
• 极化表面积: 127.19 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: 3
• Log P: -0.94
• LOG S: -2.39
• 极化表面积: 127.19 Å^2
• 可自由旋转的化学键: 4