2-methoxy-1-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 793023
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1c(noc1C1CN(C(=O)COC)CCC1)c1nnc(cc1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H19N5O3/c1-10-5-6-12(18-17-10)14-16-15(23-19-14)11-4-3-7-20(8-11)13(21)9-22-2/h5-6,11H,3-4,7-9H2,1-2H3
• InChIKey: IMGKAGLYEMDVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-methoxy-1-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 3-{5-[1-(methoxyacetyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• Acid pKa: 19.830288
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22904815
• LogD (pH = 7.4): 0.22906531
• Log P: 0.22906552
• 摩尔折射率: 94.7487 cm^3
• 极化性: 31.685686 Å^3
• 极化表面积: 94.24 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: 7
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.01
• 极化表面积: 94.24 Å^2
• 可自由旋转的化学键: 4