3-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 317579
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: c1(nc(no1)c1nnc(cc1)C)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C13H13N5O2/c1-4-9-11(8(3)19-17-9)13-14-12(18-20-13)10-6-5-7(2)15-16-10/h5-6H,4H2,1-3H3
• InChIKey: RZSQUJHUQSAQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(3-ethyl-5-methyl-1,2-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(3-ethyl-5-methyl-4-isoxazolyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8881783
• LogD (pH = 7.4): 1.8882025
• Log P: 1.8882029
• 摩尔折射率: 94.9228 cm^3
• 极化性: 27.396343 Å^3
• 极化表面积: 90.73 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: 7
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.78
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3