2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 521969
• 分子式: C13H16N4O3
• 平均质量: 276.29114
• 单一同位素质量: 276.12224039
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C13H16N4O3/c1-10-6-11(15-20-10)9-17-13(18)7-12(8-14-17)16-2-4-19-5-3-16/h6-8H,2-5,9H2,1H3
• InChIKey: RFHLRBXRNRIFJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(morpholin-4-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(morpholin-4-yl)pyridazin-3-one
• 别名: 2-[(5-methyl-3-isoxazolyl)methyl]-5-(4-morpholinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24612372
• LogD (pH = 7.4): -0.24612233
• Log P: -0.24612232
• 摩尔折射率: 74.3084 cm^3
• 极化性: 26.807922 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.22
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 3