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

• ChemBase编号: 530384
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: n1(c(=O)cc(cn1)N1CCOCC1)Cc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)Cn1ncc(cc1=O)N1CCOCC1
• InChI: InChI=1S/C12H15N5O3/c1-9-14-11(15-20-9)8-17-12(18)6-10(7-13-17)16-2-4-19-5-3-16/h6-7H,2-5,8H2,1H3
• InChIKey: WHUPBZRVVBUDLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.28308642
• LogD (pH = 7.4): -0.28308606
• Log P: -0.28308606
• 摩尔折射率: 72.8064 cm^3
• 极化性: 25.990267 Å^3
• 极化表面积: 84.06 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: 6
• 质子供体: 0
• Log P: -0.98
• LOG S: -1.69
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 3