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

• ChemBase编号: 494874
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2nccnc2cc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nccn2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H16N4O2/c1-24(13-16-12-18(23-26-16)14-5-3-2-4-6-14)20(25)15-7-8-17-19(11-15)22-10-9-21-17/h2-12H,13H2,1H3
• InChIKey: GVQJXYWEUWVBHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6391482
• LogD (pH = 7.4): 2.6391659
• Log P: 2.639166
• 摩尔折射率: 97.0185 cm^3
• 极化性: 39.11855 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.39
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4