3-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine

• ChemBase编号: 827460
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc(on1)COc1c(nc(cc1)C)CC)c1nnc(cc1)C
• Canonical SMILES: CCc1nc(C)ccc1OCc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C16H17N5O2/c1-4-12-14(8-6-10(2)17-12)22-9-15-18-16(21-23-15)13-7-5-11(3)19-20-13/h5-8H,4,9H2,1-3H3
• InChIKey: BTMDAMLALWGMIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine
• IUPAC传统名: 3-(5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine
• 别名: 3-(5-{[(2-ethyl-6-methyl-3-pyridinyl)oxy]methyl}-1,2,4-oxadiazol-3-yl)-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2600884
• LogD (pH = 7.4): 1.8627381
• Log P: 1.8802314
• 摩尔折射率: 96.0669 cm^3
• 极化性: 32.315575 Å^3
• 极化表面积: 86.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.78
• 极化表面积: 86.82 Å^2
• 可自由旋转的化学键: 5