2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 633062
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1c(noc1C1OCCC1)Cn1c(=O)cc(cn1)N1CCCCC1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)C1CCCO1)N1CCCCC1
• InChI: InChI=1S/C16H21N5O3/c22-15-9-12(20-6-2-1-3-7-20)10-17-21(15)11-14-18-16(24-19-14)13-5-4-8-23-13/h9-10,13H,1-8,11H2
• InChIKey: GMVINZWFOSSMED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-(piperidin-1-yl)pyridazin-3-one
• 别名: 5-piperidin-1-yl-2-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1250329
• LogD (pH = 7.4): 1.1250335
• Log P: 1.1250335
• 摩尔折射率: 89.6136 cm^3
• 极化性: 32.64862 Å^3
• 极化表面积: 84.06 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: 6
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.7
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 4