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

• ChemBase编号: 404910
• 分子式: C17H13N5O2
• 平均质量: 319.31742
• 单一同位素质量: 319.10692468
• SMILES: n1(c(=O)c(nc2c1cccc2)C)Cc1oc(nn1)c1cnccc1
• Canonical SMILES: O=c1c(C)nc2c(n1Cc1nnc(o1)c1cccnc1)cccc2
• InChI: InChI=1S/C17H13N5O2/c1-11-17(23)22(14-7-3-2-6-13(14)19-11)10-15-20-21-16(24-15)12-5-4-8-18-9-12/h2-9H,10H2,1H3
• InChIKey: JRIWGJCQHQWBEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6746582
• LogD (pH = 7.4): 0.6791409
• Log P: 0.67919844
• 摩尔折射率: 99.8804 cm^3
• 极化性: 32.967556 Å^3
• 极化表面积: 84.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.11
• LOG S: -2.75
• 极化表面积: 86.7 Å^2
• 可自由旋转的化学键: 3