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

• ChemBase编号: 739320
• 分子式: C14H14N4O3
• 平均质量: 286.28596
• 单一同位素质量: 286.10659033
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C14H14N4O3/c1-9-14(19)18(11-6-4-3-5-10(11)15-9)7-13-16-12(8-20-2)17-21-13/h3-6H,7-8H2,1-2H3
• InChIKey: XGFYJOPWXXAEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methylquinoxalin-2-one
• 别名: 1-{[3-(methoxymethyl)-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): 0.8315769
• LogD (pH = 7.4): 0.83159256
• Log P: 0.83159274
• 摩尔折射率: 77.704 cm^3
• 极化性: 28.01412 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.01
• LOG S: -2.61
• 极化表面积: 83.04 Å^2
• 可自由旋转的化学键: 4