5-[4-(2,1-benzoxazole-3-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 396932
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(c2c(no1)cccc2)C(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1onc2c1cccc2)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H17N5O3/c1-20-15(23)10-12(11-18-20)21-6-8-22(9-7-21)17(24)16-13-4-2-3-5-14(13)19-25-16/h2-5,10-11H,6-9H2,1H3
• InChIKey: GDNRZQCABSKQMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,1-benzoxazole-3-carbonyl)piperazin-1-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(2,1-benzoxazole-3-carbonyl)piperazin-1-yl]-2-methylpyridazin-3-one
• 别名: 5-[4-(2,1-benzisoxazol-3-ylcarbonyl)-1-piperazinyl]-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19038785
• LogD (pH = 7.4): 0.19038837
• Log P: 0.19038837
• 摩尔折射率: 92.9413 cm^3
• 极化性: 34.654804 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.55
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 2