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

• ChemBase编号: 715207
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(nc(on1)Cc1cc(c(c(c1)OC)OC)OC)c1nnccc1
• Canonical SMILES: COc1cc(Cc2onc(n2)c2cccnn2)cc(c1OC)OC
• InChI: InChI=1S/C16H16N4O4/c1-21-12-7-10(8-13(22-2)15(12)23-3)9-14-18-16(20-24-14)11-5-4-6-17-19-11/h4-8H,9H2,1-3H3
• InChIKey: NZDPVPDCAOKMTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5925688
• LogD (pH = 7.4): 1.5925704
• Log P: 1.5925705
• 摩尔折射率: 97.9718 cm^3
• 极化性: 32.908123 Å^3
• 极化表面积: 92.39 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: 8
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.83
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 6