N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase编号: 540853
• 分子式: C14H15N5O4
• 平均质量: 317.3
• 单一同位素质量: 317.11240399
• SMILES: c1(nonc1C)OCCNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C14H15N5O4/c1-8-14(19-23-18-8)22-5-4-15-13(21)9-2-3-10-11(6-9)17-12(20)7-16-10/h2-3,6,16H,4-5,7H2,1H3,(H,15,21)(H,17,20)
• InChIKey: WJQRVCHPCLMCSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.869024
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.58189803
• LogD (pH = 7.4): -0.5818991
• Log P: -0.58189774
• 摩尔折射率: 84.3586 cm^3
• 极化性: 29.463085 Å^3
• 极化表面积: 118.38 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: 3
• Log P: 0.12
• LOG S: -2.93
• 极化表面积: 118.38 Å^2
• 可自由旋转的化学键: 5