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

• ChemBase编号: 788169
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-14-15(2)24-21-11-17(9-10-19(21)23-14)22(27)26(3)13-18-12-20(25-28-18)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3
• InChIKey: WNHIANWUCGEWAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3-trimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoxaline-6-carboxamide
• IUPAC传统名: N,2,3-trimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoxaline-6-carboxamide
• 别名: N,2,3-trimethyl-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): 2.9018304
• LogD (pH = 7.4): 2.9019055
• Log P: 2.9019065
• 摩尔折射率: 106.2015 cm^3
• 极化性: 42.648235 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: 1.72
• LOG S: -3.38
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4