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

• ChemBase编号: 440878
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: c1(Cn2c(=O)cc(cn2)N(C)C)c(onc1C)C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1c(C)noc1C)C
• InChI: InChI=1S/C12H16N4O2/c1-8-11(9(2)18-14-8)7-16-12(17)5-10(6-13-16)15(3)4/h5-6H,7H2,1-4H3
• InChIKey: CXDYXFLSZNFQSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.022234986
• LogD (pH = 7.4): 0.0222759
• Log P: 0.022276422
• 摩尔折射率: 70.3476 cm^3
• 极化性: 24.877687 Å^3
• 极化表面积: 61.94 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: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.46
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3