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

• ChemBase编号: 345793
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc(on1)Cc1cc(c(c(c1)OC)OC)OC)c1nnc(cc1)C
• Canonical SMILES: COc1cc(Cc2onc(n2)c2ccc(nn2)C)cc(c1OC)OC
• InChI: InChI=1S/C17H18N4O4/c1-10-5-6-12(20-19-10)17-18-15(25-21-17)9-11-7-13(22-2)16(24-4)14(8-11)23-3/h5-8H,9H2,1-4H3
• InChIKey: RRAPIZHNJDMEQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[(3,4,5-trimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-[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): 1.7932807
• LogD (pH = 7.4): 1.7932981
• Log P: 1.7932984
• 摩尔折射率: 102.5633 cm^3
• 极化性: 34.6652 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: 1.91
• LOG S: -3.33
• 极化表面积: 92.39 Å^2
• 可自由旋转的化学键: 6