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

• ChemBase编号: 629134
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1c(noc1C1OCCC1)Cn1c(=O)cc(cn1)N(C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C13H17N5O3/c1-17(2)9-6-12(19)18(14-7-9)8-11-15-13(21-16-11)10-4-3-5-20-10/h6-7,10H,3-5,8H2,1-2H3
• InChIKey: LESXPADMGKKXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethylamino)-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(dimethylamino)-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3-one
• 别名: 5-(dimethylamino)-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): 0.32972038
• LogD (pH = 7.4): 0.32972085
• Log P: 0.32972085
• 摩尔折射率: 77.4716 cm^3
• 极化性: 27.88209 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: -1.04
• LOG S: -1.75
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 4