2,5-dichloro-N-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

• ChemBase编号: 459059
• 分子式: C15H11Cl2N5O2
• 平均质量: 364.18614
• 单一同位素质量: 363.02897998
• SMILES: c1(nc(on1)CNC(=O)c1c(ccc(c1)Cl)Cl)c1nnc(cc1)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCc1onc(n1)c1ccc(nn1)C)Cl
• InChI: InChI=1S/C15H11Cl2N5O2/c1-8-2-5-12(21-20-8)14-19-13(24-22-14)7-18-15(23)10-6-9(16)3-4-11(10)17/h2-6H,7H2,1H3,(H,18,23)
• InChIKey: ZMYJHAUNDLLERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-N-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• IUPAC传统名: 2,5-dichloro-N-{[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}benzamide
• 别名: 2,5-dichloro-N-{[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.801324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4012754
• LogD (pH = 7.4): 2.401291
• Log P: 2.4012928
• 摩尔折射率: 101.5354 cm^3
• 极化性: 33.867435 Å^3
• 极化表面积: 93.8 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: 1
• Log P: 2.42
• LOG S: -3.92
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 4