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

• ChemBase编号: 831296
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1c(noc1C(Oc1cc(OC)ccc1)C)c1nnc(cc1)C
• Canonical SMILES: COc1cccc(c1)OC(c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C16H16N4O3/c1-10-7-8-14(19-18-10)15-17-16(23-20-15)11(2)22-13-6-4-5-12(9-13)21-3/h4-9,11H,1-3H3
• InChIKey: NNONLXGKCWOOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[1-(3-methoxyphenoxy)ethyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[1-(3-methoxyphenoxy)ethyl]-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): 2.3919673
• LogD (pH = 7.4): 2.3919845
• Log P: 2.3919845
• 摩尔折射率: 95.371 cm^3
• 极化性: 32.20332 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: 2.45
• LOG S: -3.57
• 极化表面积: 83.16 Å^2
• 可自由旋转的化学键: 5