5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(prop-2-en-1-yl)piperidin-2-one

• ChemBase编号: 628455
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(noc1C1CN(C(=O)CC1)CC=C)c1nnc(cc1)C
• Canonical SMILES: C=CCN1CC(CCC1=O)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H17N5O2/c1-3-8-20-9-11(5-7-13(20)21)15-16-14(19-22-15)12-6-4-10(2)17-18-12/h3-4,6,11H,1,5,7-9H2,2H3
• InChIKey: NKFWDXOTVAWJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(prop-2-en-1-yl)piperidin-2-one
• IUPAC传统名: 5-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1-(prop-2-en-1-yl)piperidin-2-one
• 别名: 1-allyl-5-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9954424
• LogD (pH = 7.4): 0.9954596
• Log P: 0.99545985
• 摩尔折射率: 92.8123 cm^3
• 极化性: 30.712328 Å^3
• 极化表面积: 85.01 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: 1.17
• LOG S: -2.38
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4