1-methyl-2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]azepane

• ChemBase编号: 352316
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(onc1c1nnc(cc1)C)C1N(C)CCCCC1
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)C1CCCCCN1C
• InChI: InChI=1S/C14H19N5O/c1-10-7-8-11(17-16-10)13-15-14(20-18-13)12-6-4-3-5-9-19(12)2/h7-8,12H,3-6,9H2,1-2H3
• InChIKey: OTUIFIHGJKPTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]azepane
• IUPAC传统名: 1-methyl-2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]azepane
• 别名: 1-methyl-2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5359636
• LogD (pH = 7.4): 1.2252959
• Log P: 1.8560605
• 摩尔折射率: 88.3691 cm^3
• 极化性: 29.40451 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -1.83
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 2