1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 567405
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C15H16N4O3/c1-10-15(20)19(12-6-4-3-5-11(12)16-10)9-14-17-13(18-22-14)7-8-21-2/h3-6H,7-9H2,1-2H3
• InChIKey: MGLVPDDCNUYMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylquinoxalin-2-one
• 别名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0223572
• LogD (pH = 7.4): 1.022373
• Log P: 1.0223731
• 摩尔折射率: 82.4034 cm^3
• 极化性: 29.769945 Å^3
• 极化表面积: 80.82 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: 0.18
• LOG S: -2.85
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 5