2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

• ChemBase编号: 754313
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C20H22N6O3/c27-17(21-13-18-23-24-20(29-18)15-7-3-1-4-8-15)14-26-19(28)11-16(12-22-26)25-9-5-2-6-10-25/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2,(H,21,27)
• InChIKey: IIRGKFGQLPEUDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-oxo-4-(piperidin-1-yl)-1,6-dihydropyridazin-1-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
• 别名: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.495969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1512587
• LogD (pH = 7.4): 0.15125576
• Log P: 0.15125884
• 摩尔折射率: 119.4641 cm^3
• 极化性: 40.43323 Å^3
• 极化表面积: 103.93 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: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.78
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 6