2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 735598
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: O=c1cc(cnn1Cc1nnc(o1)c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H19N5O2/c24-17-11-15(22-9-5-2-6-10-22)12-19-23(17)13-16-20-21-18(25-16)14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2
• InChIKey: KQNGMFHPSQNJNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5-piperidin-1-ylpyridazin-3(2H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.39

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2565417
• LogD (pH = 7.4): 1.2565421
• Log P: 1.2565421
• 摩尔折射率: 106.6606 cm^3
• 极化性: 35.512848 Å^3
• 极化表面积: 74.83 Å^2