1-methyl-2-(5-{1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 407590
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: c1(nc2c(n1C)cccc2)c1oc(c2n(ccn2)CCc2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)CCn1ccnc1c1ccc(o1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H18N6O2/c1-13-22-18(24-28-13)9-11-26-12-10-21-19(26)16-7-8-17(27-16)20-23-14-5-3-4-6-15(14)25(20)2/h3-8,10,12H,9,11H2,1-2H3
• InChIKey: NPLNPFIZQHOLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(5-{1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(5-{1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]imidazol-2-yl}furan-2-yl)-1,3-benzodiazole
• 别名: 1-methyl-2-(5-{1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-imidazol-2-yl}-2-furyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9695797
• LogD (pH = 7.4): 3.062956
• Log P: 3.0642843
• 摩尔折射率: 124.0678 cm^3
• 极化性: 40.631264 Å^3
• 极化表面积: 87.7 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: 1.73
• LOG S: -3.41
• 极化表面积: 87.7 Å^2
• 可自由旋转的化学键: 5