3-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 571929
• 分子式: C18H17ClN4O4
• 平均质量: 388.80498
• 单一同位素质量: 388.09383272
• SMILES: c1(c2n(ccn2)CCc2nc(on2)C2OCCC2)c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Clc1cc2OCOc2cc1c1nccn1CCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H17ClN4O4/c19-12-9-15-14(25-10-26-15)8-11(12)17-20-4-6-23(17)5-3-16-21-18(27-22-16)13-2-1-7-24-13/h4,6,8-9,13H,1-3,5,7,10H2
• InChIKey: ZKNMGGOOBASCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-{2-[2-(6-chloro-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]ethyl}-5-(oxolan-2-yl)-1,2,4-oxadiazole
• 别名: 3-{2-[2-(6-chloro-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]ethyl}-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): 2.6017115
• LogD (pH = 7.4): 3.0779986
• Log P: 3.091149
• 摩尔折射率: 107.202 cm^3
• 极化性: 37.417416 Å^3
• 极化表面积: 84.43 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: 0.76
• LOG S: -2.68
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 5