5-(2H-1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole

• ChemBase编号: 684177
• 分子式: C20H17FN2O4
• 平均质量: 368.3583832
• 单一同位素质量: 368.11723525
• SMILES: c1(nc(on1)Cc1cc2c(OCO2)cc1)C1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)c1noc(n1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17FN2O4/c21-15-4-2-14(3-5-15)20(7-8-24-11-20)19-22-18(27-23-19)10-13-1-6-16-17(9-13)26-12-25-16/h1-6,9H,7-8,10-12H2
• InChIKey: ATSOABDNRLLORB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazole
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9308405
• LogD (pH = 7.4): 3.9308405
• Log P: 3.9308405
• 摩尔折射率: 105.5305 cm^3
• 极化性: 35.83371 Å^3
• 极化表面积: 66.61 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: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.53
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 4