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

• ChemBase编号: 771906
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: c1(nc(on1)Cc1c(OCc2ccccc2)cccc1)c1nnccc1
• Canonical SMILES: c1ccc(cc1)COc1ccccc1Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C20H16N4O2/c1-2-7-15(8-3-1)14-25-18-11-5-4-9-16(18)13-19-22-20(24-26-19)17-10-6-12-21-23-17/h1-12H,13-14H2
• InChIKey: SDJLFJDTJQPXJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[2-(benzyloxy)phenyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• IUPAC传统名: 3-(5-{[2-(benzyloxy)phenyl]methyl}-1,2,4-oxadiazol-3-yl)pyridazine
• 别名: 3-{5-[2-(benzyloxy)benzyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.710578
• LogD (pH = 7.4): 3.7105796
• Log P: 3.7105796
• 摩尔折射率: 109.658 cm^3
• 极化性: 37.41068 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.77
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 6