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

• ChemBase编号: 632797
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(nc(on1)COc1ccc(C(=O)CC)cc1)c1nnc(cc1)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H16N4O3/c1-3-15(22)12-5-7-13(8-6-12)23-10-16-18-17(21-24-16)14-9-4-11(2)19-20-14/h4-9H,3,10H2,1-2H3
• InChIKey: POMYRJPEQWGQCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1839547
• 摩尔折射率: 99.4436 cm^3
• 极化性: 33.419342 Å^3
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.853666
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1839373
• LogD (pH = 7.4): 2.1839545

Provided by Chembridge

• Log P: 2.45
• LOG S: -3.66
• 极化表面积: 91.0 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 0