N-(2-methoxyethyl)-1-methyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazol-2-amine

• ChemBase编号: 784821
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: n1c(noc1c1cc2nc(n(c2cc1)C)NCCOC)c1nnccc1
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H17N7O2/c1-24-14-6-5-11(10-13(14)20-17(24)18-8-9-25-2)16-21-15(23-26-16)12-4-3-7-19-22-12/h3-7,10H,8-9H2,1-2H3,(H,18,20)
• InChIKey: JQLKVIWAAWDXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1H-1,3-benzodiazol-2-amine
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-1,3-benzodiazol-2-amine
• 别名: N-(2-methoxyethyl)-1-methyl-5-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1H-benzimidazol-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0053371
• LogD (pH = 7.4): 1.858248
• Log P: 1.9054812
• 摩尔折射率: 119.039 cm^3
• 极化性: 37.66244 Å^3
• 极化表面积: 103.78 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: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.97
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6