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

• ChemBase编号: 836392
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n1c(c2noc(c2)CCC)onc1c1nnc(cc1)C
• Canonical SMILES: CCCc1onc(c1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C13H13N5O2/c1-3-4-9-7-11(17-19-9)13-14-12(18-20-13)10-6-5-8(2)15-16-10/h5-7H,3-4H2,1-2H3
• InChIKey: MLLXXHHSRNWWNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.84
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 0
• Log P: 1.95

JChem

• 摩尔折射率: 94.4574 cm^3
• 极化性: 27.481047 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3390493
• LogD (pH = 7.4): 2.3390663
• Log P: 2.3390665