1-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}azepan-2-one

• ChemBase编号: 384069
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(nc(on1)CN1C(=O)CCCCC1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CN1CCCCCC1=O
• InChI: InChI=1S/C14H17N5O2/c1-10-6-7-11(17-16-10)14-15-12(21-18-14)9-19-8-4-2-3-5-13(19)20/h6-7H,2-5,8-9H2,1H3
• InChIKey: ZVZJEMKFXDCIMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8003852
• LogD (pH = 7.4): 0.80040234
• Log P: 0.8004026
• 摩尔折射率: 88.2493 cm^3
• 极化性: 29.12491 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.45
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 3