5-hydroxy-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 645482
• 分子式: C15H13N5O3
• 平均质量: 311.29542
• 单一同位素质量: 311.1018393
• SMILES: n1c(oc(n1)CN(C(=O)c1ncc(nc1)O)C)c1ccccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C15H13N5O3/c1-20(15(22)11-7-17-12(21)8-16-11)9-13-18-19-14(23-13)10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,17,21)
• InChIKey: JZODGUVOAFAIPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.692106
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31645796
• LogD (pH = 7.4): 0.3143071
• Log P: 0.31648546
• 摩尔折射率: 92.5052 cm^3
• 极化性: 30.707968 Å^3
• 极化表面积: 105.24 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: 7
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.94
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4