5-fluoro-2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole

• ChemBase编号: 522873
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H20FN5O2/c1-24-8-6-15-21-16(25-22-15)10-23-7-2-3-14(23)17-19-12-5-4-11(18)9-13(12)20-17/h4-5,9,14H,2-3,6-8,10H2,1H3,(H,19,20)
• InChIKey: JWUPGDUJSOXTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidin-2-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-pyrrolidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.477216
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9325678
• LogD (pH = 7.4): 2.2740579
• Log P: 2.2806807
• 摩尔折射率: 90.6738 cm^3
• 极化性: 35.17345 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.25
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6