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

• ChemBase编号: 698747
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(Cc1nnc(o1)CC)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(cc1=O)N1CCCCC1)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H26N6O3/c1-3-15-20-21-16(27-15)12-22(4-2)18(26)13-24-17(25)10-14(11-19-24)23-8-6-5-7-9-23/h10-11H,3-9,12-13H2,1-2H3
• InChIKey: ZUTDTIBSJYQLRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.536375
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4694269
• LogD (pH = 7.4): -0.4694268
• Log P: -0.4694268
• 摩尔折射率: 103.0754 cm^3
• 极化性: 37.494255 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.44
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 7