3-[5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

• ChemBase编号: 779571
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c1(nc(no1)c1nnc(cc1)C)c1oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C17H14N4O3/c1-9-4-7-13(20-19-9)16-18-17(24-21-16)15-10(2)12-6-5-11(22-3)8-14(12)23-15/h4-8H,1-3H3
• InChIKey: RGSDUCBWNFESTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• IUPAC传统名: 3-[5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine
• 别名: 3-[5-(6-methoxy-3-methyl-1-benzofuran-2-yl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.873372
• LogD (pH = 7.4): 2.873389
• Log P: 2.8733892
• 摩尔折射率: 109.3357 cm^3
• 极化性: 34.670753 Å^3
• 极化表面积: 87.07 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: 7
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.07
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3