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

• ChemBase编号: 862439
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H17N5O4/c23-15(14-16(24)20-11-5-2-1-4-10(11)19-14)18-8-7-13-21-17(26-22-13)12-6-3-9-25-12/h1-2,4-5,12H,3,6-9H2,(H,18,23)(H,20,24)
• InChIKey: KEJUAKLPWIWUQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.994008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0448315
• LogD (pH = 7.4): 1.0447263
• Log P: 1.0448328
• 摩尔折射率: 95.0876 cm^3
• 极化性: 34.076054 Å^3
• 极化表面积: 118.71 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: 7
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.84
• 极化表面积: 123.0 Å^2
• 可自由旋转的化学键: 5