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

• ChemBase编号: 685660
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(onc1CC)CN(C(=O)c1cc2nc(c(nc2cc1)C)C)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccc2c(c1)nc(c(n2)C)C)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-6-17-22-18(26-23-17)10-24(11(2)3)19(25)14-7-8-15-16(9-14)21-13(5)12(4)20-15/h7-9,11H,6,10H2,1-5H3
• InChIKey: GRLHMEKCPCKGLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5649004
• LogD (pH = 7.4): 2.5649748
• Log P: 2.5649757
• 摩尔折射率: 98.4796 cm^3
• 极化性: 38.086918 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.47
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3