3-[5-(2-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 605546
• 分子式: C14H11ClN4O
• 平均质量: 286.71634
• 单一同位素质量: 286.06213867
• SMILES: n1c(noc1c1c(ccc(c1)C)Cl)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1cc(C)ccc1Cl
• InChI: InChI=1S/C14H11ClN4O/c1-8-3-5-11(15)10(7-8)14-16-13(19-20-14)12-6-4-9(2)17-18-12/h3-7H,1-2H3
• InChIKey: XKLWZZJCTAHEGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(2-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(2-chloro-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4827507
• LogD (pH = 7.4): 3.4827678
• Log P: 3.482768
• 摩尔折射率: 98.9587 cm^3
• 极化性: 29.644987 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.02
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 2