2,3-dimethyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoxaline-6-carboxamide

• ChemBase编号: 594705
• 分子式: C18H15N7O2
• 平均质量: 361.3574
• 单一同位素质量: 361.12872276
• SMILES: c1(nc(on1)CNC(=O)c1cc2nc(c(nc2cc1)C)C)c1ncccn1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H15N7O2/c1-10-11(2)23-14-8-12(4-5-13(14)22-10)18(26)21-9-15-24-17(25-27-15)16-19-6-3-7-20-16/h3-8H,9H2,1-2H3,(H,21,26)
• InChIKey: JBOQWUKCXUEPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}quinoxaline-6-carboxamide
• 别名: 2,3-dimethyl-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.296936
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.536258
• LogD (pH = 7.4): 1.5363337
• Log P: 1.5363348
• 摩尔折射率: 117.5145 cm^3
• 极化性: 36.824055 Å^3
• 极化表面积: 119.58 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: 1
• Log P: 0.9
• LOG S: -2.6
• 极化表面积: 119.58 Å^2
• 可自由旋转的化学键: 4