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

• ChemBase编号: 587736
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)N(C(c1nocc1)C)C
• Canonical SMILES: O=C(N(C(c1nocc1)C)C)Cn1ncc(cc1=O)N1CCCCC1
• InChI: InChI=1S/C17H23N5O3/c1-13(15-6-9-25-19-15)20(2)17(24)12-22-16(23)10-14(11-18-22)21-7-4-3-5-8-21/h6,9-11,13H,3-5,7-8,12H2,1-2H3
• InChIKey: VRTNKCWLWPWUPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.557184
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.31033984
• LogD (pH = 7.4): 0.31034002
• Log P: 0.31034002
• 摩尔折射率: 94.4203 cm^3
• 极化性: 34.743404 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.7
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 5