3-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 524936
• 分子式: C20H14N4O2
• 平均质量: 342.35076
• 单一同位素质量: 342.11167571
• SMILES: n1c(noc1c1c(C(=O)c2ccc(cc2)C)cccc1)c1nnccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1c1onc(n1)c1cccnn1
• InChI: InChI=1S/C20H14N4O2/c1-13-8-10-14(11-9-13)18(25)15-5-2-3-6-16(15)20-22-19(24-26-20)17-7-4-12-21-23-17/h2-12H,1H3
• InChIKey: PBQHGDIGCZMNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: (4-methylphenyl){2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenyl}methanone

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 4.032602
• LogD (pH = 7.4): 4.0326033
• Log P: 4.0326033
• 摩尔折射率: 120.1379 cm^3
• 极化性: 37.653076 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 2.97
• LOG S: -4.23
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6