N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 395730
• 分子式: C19H17N7O3
• 平均质量: 391.38338
• 单一同位素质量: 391.13928744
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(Cc1nc(no1)c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)COc1ccc2n(n1)cnn2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N7O3/c1-2-10-25(11-17-21-19(24-29-17)14-6-4-3-5-7-14)18(27)12-28-16-9-8-15-22-20-13-26(15)23-16/h2-9,13H,1,10-12H2
• InChIKey: KBNYHFSTBHDFIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-allyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.408905
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.065727
• LogD (pH = 7.4): 2.065775
• Log P: 2.0657754
• 摩尔折射率: 127.5962 cm^3
• 极化性: 39.240726 Å^3
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.24
• LOG S: -3.11
• 极化表面积: 111.54 Å^2
• 可自由旋转的化学键: 8