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

• ChemBase编号: 379791
• 分子式: C16H18FN5OS
• 平均质量: 347.4104232
• 单一同位素质量: 347.12160944
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2nc(no2)CSC)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC1c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C16H18FN5OS/c1-24-9-14-20-15(23-21-14)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: AOABSLXSFYZJDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.477215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6176991
• LogD (pH = 7.4): 2.8668852
• Log P: 2.8711948
• 摩尔折射率: 92.0012 cm^3
• 极化性: 35.762897 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.8
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5