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

• ChemBase编号: 844069
• 分子式: C12H12N4O3
• 平均质量: 260.24868
• 单一同位素质量: 260.09094026
• SMILES: N1(c2c(OCC1=O)cccn2)Cc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C12H12N4O3/c1-2-9-14-15-10(19-9)6-16-11(17)7-18-8-4-3-5-13-12(8)16/h3-5H,2,6-7H2,1H3
• InChIKey: PPLSCTFLHDMLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-3-one
• IUPAC传统名: 4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2H-pyrido[3,2-b][1,4]oxazin-3-one
• 别名: 4-[(5-ethyl-1,3,4-oxadiazol-2-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): -0.4021194
• LogD (pH = 7.4): -0.40185836
• Log P: -0.40185502
• 摩尔折射率: 66.0304 cm^3
• 极化性: 24.526878 Å^3
• 极化表面积: 81.35 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: -0.04
• LOG S: -2.37
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3