3-{5-[2-(2-methoxyphenoxy)propan-2-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 353016
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1c(noc1C(Oc1c(OC)cccc1)(C)C)c1nnc(cc1)C
• Canonical SMILES: COc1ccccc1OC(c1onc(n1)c1ccc(nn1)C)(C)C
• InChI: InChI=1S/C17H18N4O3/c1-11-9-10-12(20-19-11)15-18-16(24-21-15)17(2,3)23-14-8-6-5-7-13(14)22-4/h5-10H,1-4H3
• InChIKey: XABCEXQHAPXHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenoxy)propan-2-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[2-(2-methoxyphenoxy)propan-2-yl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[1-(2-methoxyphenoxy)-1-methylethyl]-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): 2.6609092
• LogD (pH = 7.4): 2.6609263
• Log P: 2.6609266
• 摩尔折射率: 100.0843 cm^3
• 极化性: 34.040894 Å^3
• 极化表面积: 83.16 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: 2.83
• LOG S: -4.0
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5