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

• ChemBase编号: 698799
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1(c(=O)cc(cn1)N1CCCCC1)CC(=O)Nc1cc(no1)c1ccccc1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCCC1)Nc1onc(c1)c1ccccc1
• InChI: InChI=1S/C20H21N5O3/c26-18(22-19-12-17(23-28-19)15-7-3-1-4-8-15)14-25-20(27)11-16(13-21-25)24-9-5-2-6-10-24/h1,3-4,7-8,11-13H,2,5-6,9-10,14H2,(H,22,26)
• InChIKey: JPPZQBVRYYSCEX-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-(3-phenyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: 2-[6-oxo-4-(piperidin-1-yl)pyridazin-1-yl]-N-(3-phenyl-1,2-oxazol-5-yl)acetamide
• 别名: 2-[6-oxo-4-(1-piperidinyl)-1(6H)-pyridazinyl]-N-(3-phenyl-5-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 8.966714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8517482
• LogD (pH = 7.4): 1.8408531
• Log P: 1.8518898
• 摩尔折射率: 106.5152 cm^3
• 极化性: 40.10083 Å^3
• 极化表面积: 91.04 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: 1
• Log P: 1.99
• LOG S: -3.66
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5