N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase编号: 819786
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1nc2ccccc2[nH]c1=O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H21N5O3/c1-4-23(10-14-21-15(26-22-14)9-11(2)3)18(25)16-17(24)20-13-8-6-5-7-12(13)19-16/h5-8,11H,4,9-10H2,1-3H3,(H,20,24)
• InChIKey: BODSXZLGYPZIJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-oxo-4H-quinoxaline-2-carboxamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.998396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4963465
• LogD (pH = 7.4): 2.4962423
• Log P: 2.496348
• 摩尔折射率: 100.0703 cm^3
• 极化性: 35.80771 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.58
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 6