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

• ChemBase编号: 327940
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)Nc1noc(c1)C
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)Nc1noc(c1)C
• InChI: InChI=1S/C15H19N5O3/c1-11-7-13(18-23-11)17-14(21)10-20-15(22)8-12(9-16-20)19-5-3-2-4-6-19/h7-9H,2-6,10H2,1H3,(H,17,18,21)
• InChIKey: IVQGVRMHENKBMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8902855
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.52353996
• LogD (pH = 7.4): 0.52340674
• Log P: 0.523542
• 摩尔折射率: 87.9609 cm^3
• 极化性: 31.007057 Å^3
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.96
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4