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

• ChemBase编号: 566479
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: c12c(c3n(Cc4nc(on4)COC)ccn3)cccc2c2c(o1)cccc2
• Canonical SMILES: COCc1onc(n1)Cn1ccnc1c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H16N4O3/c1-25-12-18-22-17(23-27-18)11-24-10-9-21-20(24)15-7-4-6-14-13-5-2-3-8-16(13)26-19(14)15/h2-10H,11-12H2,1H3
• InChIKey: ZCDWKXWOZJHXEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.092731
• LogD (pH = 7.4): 3.46157
• Log P: 3.46986
• 摩尔折射率: 109.8134 cm^3
• 极化性: 40.151382 Å^3
• 极化表面积: 79.11 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: 6
• 质子供体: 0
• Log P: 2.94
• LOG S: -5.45
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 5