4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one

• ChemBase编号: 634015
• 分子式: C11H10N4O3
• 平均质量: 246.2221
• 单一同位素质量: 246.0752902
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1nonc1C
• Canonical SMILES: O=C1COc2c(N1Cc1nonc1C)nccc2
• InChI: InChI=1S/C11H10N4O3/c1-7-8(14-18-13-7)5-15-10(16)6-17-9-3-2-4-12-11(9)15/h2-4H,5-6H2,1H3
• InChIKey: MEEURHFFGJFUEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47864932
• LogD (pH = 7.4): -0.4783779
• Log P: -0.47837442
• 摩尔折射率: 61.1501 cm^3
• 极化性: 22.710289 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.58
• LOG S: -1.81
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 2