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

• ChemBase编号: 426910
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(nc(on1)CCCN1CCCCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCCN1CCCCCC1
• InChI: InChI=1S/C16H23N5O/c1-13-8-9-14(19-18-13)16-17-15(22-20-16)7-6-12-21-10-4-2-3-5-11-21/h8-9H,2-7,10-12H2,1H3
• InChIKey: QAUFVBYDVHGRMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3101201
• LogD (pH = 7.4): 0.13610958
• Log P: 2.1464288
• 摩尔折射率: 98.0782 cm^3
• 极化性: 33.006664 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.86
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5