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

• ChemBase编号: 432232
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(N(Cc1noc(c1)C(C)C)C)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-11(2)18-9-15(22-25-18)10-23(5)19(24)14-6-7-16-17(8-14)21-13(4)12(3)20-16/h6-9,11H,10H2,1-5H3
• InChIKey: JEPBJGGEXRACFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,3-trimethyl-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}quinoxaline-6-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N,2,3-trimethylquinoxaline-6-carboxamide
• 别名: N-[(5-isopropyl-3-isoxazolyl)methyl]-N,2,3-trimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1172814
• LogD (pH = 7.4): 2.117357
• Log P: 2.117358
• 摩尔折射率: 95.1829 cm^3
• 极化性: 37.115494 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: 1.46
• LOG S: -2.91
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4