5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1H-1,3-benzodiazole

• ChemBase编号: 554950
• 分子式: C19H15FN4O2
• 平均质量: 350.3464032
• 单一同位素质量: 350.11790396
• SMILES: n1c(C2(c3ccc(cc3)F)COCC2)noc1c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)c1noc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H15FN4O2/c20-14-4-2-13(3-5-14)19(7-8-25-10-19)18-23-17(26-24-18)12-1-6-15-16(9-12)22-11-21-15/h1-6,9,11H,7-8,10H2,(H,21,22)
• InChIKey: MEOKWUMKHKWLNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{3-[3-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}-1H-1,3-benzodiazole
• 别名: 5-{3-[3-(4-fluorophenyl)tetrahydrofuran-3-yl]-1,2,4-oxadiazol-5-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.408972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3328867
• LogD (pH = 7.4): 3.5730863
• Log P: 3.5775852
• 摩尔折射率: 114.6131 cm^3
• 极化性: 36.528564 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.15
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3