5-(furan-2-yl)-3-({2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 404219
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1c(onc1Cn1c(c2oc(cc2)C2OCCCC2)ncc1)c1occc1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)c1nccn1Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C19H18N4O4/c1-2-10-24-13(4-1)14-6-7-15(26-14)18-20-8-9-23(18)12-17-21-19(27-22-17)16-5-3-11-25-16/h3,5-9,11,13H,1-2,4,10,12H2
• InChIKey: CHHSNSKTZJYWKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-yl)-3-({2-[5-(oxan-2-yl)furan-2-yl]-1H-imidazol-1-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(furan-2-yl)-3-({2-[5-(oxan-2-yl)furan-2-yl]imidazol-1-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-(2-furyl)-3-({2-[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]-1H-imidazol-1-yl}methyl)-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): 2.7476494
• LogD (pH = 7.4): 2.8259847
• Log P: 2.8270965
• 摩尔折射率: 116.8907 cm^3
• 极化性: 37.120518 Å^3
• 极化表面积: 92.25 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: 1.49
• LOG S: -3.14
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 5