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

• ChemBase编号: 614938
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(onc1CNC(=O)c1cc2nc(c(nc2cc1)C)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H17N5O2/c1-12-13(2)23-17-10-15(8-9-16(17)22-12)19(26)21-11-18-24-20(27-25-18)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,26)
• InChIKey: QRZAIJNZYSWGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372771
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7634032
• LogD (pH = 7.4): 2.763479
• Log P: 2.76348
• 摩尔折射率: 110.4495 cm^3
• 极化性: 39.236095 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.2
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4