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

• ChemBase编号: 450516
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(nc(on1)CCC(=O)c1ccccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C16H14N4O2/c1-11-7-8-13(19-18-11)16-17-15(22-20-16)10-9-14(21)12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
• InChIKey: DUCHWZQHFIDNIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.615539
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.002108
• LogD (pH = 7.4): 2.002125
• Log P: 2.0021255
• 摩尔折射率: 93.1622 cm^3
• 极化性: 30.889954 Å^3
• 极化表面积: 81.77 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: 2.37
• LOG S: -3.37
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 5