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

• ChemBase编号: 693617
• 分子式: C16H18FN5O2
• 平均质量: 331.3448232
• 单一同位素质量: 331.14445306
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(on2)COC)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H18FN5O2/c1-23-9-15-20-14(21-24-15)8-22-6-2-3-13(22)16-18-11-5-4-10(17)7-12(11)19-16/h4-5,7,13H,2-3,6,8-9H2,1H3,(H,18,19)
• InChIKey: FXFXOSVRYVTFLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4772215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9380589
• LogD (pH = 7.4): 2.087583
• Log P: 2.0899003
• 摩尔折射率: 85.9744 cm^3
• 极化性: 33.414497 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.0
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5