3-methyl-6-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 860382
• 分子式: C21H16N4O2
• 平均质量: 356.37734
• 单一同位素质量: 356.12732577
• SMILES: n1c(noc1c1c(C(=O)c2ccc(cc2)C)cccc1)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ccccc1c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C21H16N4O2/c1-13-7-10-15(11-8-13)19(26)16-5-3-4-6-17(16)21-22-20(25-27-21)18-12-9-14(2)23-24-18/h3-12H,1-2H3
• InChIKey: GPLBCCPTNQNSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[2-(4-methylbenzoyl)phenyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: (4-methylphenyl){2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]phenyl}methanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.233314
• LogD (pH = 7.4): 4.233331
• Log P: 4.233331
• 摩尔折射率: 124.7294 cm^3
• 极化性: 39.417377 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.73
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 4