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

• ChemBase编号: 718476
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: n1c(noc1C1OCCC1)Cn1c(=O)cc(cn1)N1CCOCC1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)C1CCCO1)N1CCOCC1
• InChI: InChI=1S/C15H19N5O4/c21-14-8-11(19-3-6-22-7-4-19)9-16-20(14)10-13-17-15(24-18-13)12-2-1-5-23-12/h8-9,12H,1-7,10H2
• InChIKey: XDMGQNFDKNXWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-yl)-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(morpholin-4-yl)-2-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridazin-3-one
• 别名: 5-morpholin-4-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.037128933
• LogD (pH = 7.4): 0.03712934
• Log P: 0.037129343
• 摩尔折射率: 86.5461 cm^3
• 极化性: 31.568888 Å^3
• 极化表面积: 93.29 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: 7
• 质子供体: 0
• Log P: -0.84
• LOG S: -2.22
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 4