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

• ChemBase编号: 846348
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1c(noc1CN(C(=O)c1ncc(nc1)O)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C16H15N5O3/c1-10-4-3-5-11(6-10)15-19-14(24-20-15)9-21(2)16(23)12-7-18-13(22)8-17-12/h3-8H,9H2,1-2H3,(H,18,22)
• InChIKey: SNKQYWILHDOACB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.692095
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0563323
• LogD (pH = 7.4): 2.0542083
• Log P: 2.0563595
• 摩尔折射率: 97.5464 cm^3
• 极化性: 32.46325 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: 1.33
• LOG S: -2.71
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4