3-methyl-6-{5-[3-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 644084
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(noc1c1cc(OC(C)C)ccc1)c1nnc(cc1)C
• Canonical SMILES: CC(Oc1cccc(c1)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C16H16N4O2/c1-10(2)21-13-6-4-5-12(9-13)16-17-15(20-22-16)14-8-7-11(3)18-19-14/h4-10H,1-3H3
• InChIKey: QSJGUYDDOGTUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[3-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-[5-(3-isopropoxyphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(3-isopropoxyphenyl)-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): 2.98295
• LogD (pH = 7.4): 2.9829671
• Log P: 2.9829674
• 摩尔折射率: 104.7433 cm^3
• 极化性: 32.193573 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.44
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4