N-methyl-N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 742888
• 分子式: C11H15N5O3S
• 平均质量: 297.3335
• 单一同位素质量: 297.08956037
• SMILES: c1(nc(on1)CCN(S(=O)(=O)C)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H15N5O3S/c1-8-4-5-9(14-13-8)11-12-10(19-15-11)6-7-16(2)20(3,17)18/h4-5H,6-7H2,1-3H3
• InChIKey: GNBQRDNCAWGKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide
• 别名: N-methyl-N-{2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.401608
• LogD (pH = 7.4): -0.4015908
• Log P: -0.4015906
• 摩尔折射率: 84.4524 cm^3
• 极化性: 28.501785 Å^3
• 极化表面积: 102.08 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: 0.61
• LOG S: -1.89
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 4