5-methyl-3-[2-(2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole

• ChemBase编号: 827119
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: c12c(c3n(ccn3)CCc3nc(on3)C)cccc2c2c(o1)cccc2
• Canonical SMILES: Cc1onc(n1)CCn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H16N4O2/c1-13-22-18(23-26-13)9-11-24-12-10-21-20(24)16-7-4-6-15-14-5-2-3-8-17(14)25-19(15)16/h2-8,10,12H,9,11H2,1H3
• InChIKey: PJZWFEJUBKULES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-[2-(2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}imidazol-1-yl)ethyl]-1,2,4-oxadiazole
• 别名: 3-[2-(2-dibenzo[b,d]furan-4-yl-1H-imidazol-1-yl)ethyl]-5-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4830956
• LogD (pH = 7.4): 3.8807871
• Log P: 3.8902104
• 摩尔折射率: 108.0594 cm^3
• 极化性: 39.323242 Å^3
• 极化表面积: 69.88 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: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -5.61
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4