3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 853712
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(onc1Cn1c(ncc1)c1cc2c(OCCO2)cc1)C1OCCC1
• Canonical SMILES: C1COC(C1)c1onc(n1)Cn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N4O4/c1-2-14(23-7-1)18-20-16(21-26-18)11-22-6-5-19-17(22)12-3-4-13-15(10-12)25-9-8-24-13/h3-6,10,14H,1-2,7-9,11H2
• InChIKey: WQZKLMIINIAPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]methyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• 别名: 3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-1-yl]methyl}-5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4888953
• LogD (pH = 7.4): 2.0636938
• Log P: 2.083388
• 摩尔折射率: 102.8883 cm^3
• 极化性: 35.556274 Å^3
• 极化表面积: 84.43 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: 7
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.67
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 4