[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 372375
• 分子式: C17H22FN5O
• 平均质量: 331.3878832
• 单一同位素质量: 331.18083857
• SMILES: n1c(onc1CCC(C)C)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• Canonical SMILES: CN(Cc1nc2c([nH]1)cc(cc2)F)Cc1onc(n1)CCC(C)C
• InChI: InChI=1S/C17H22FN5O/c1-11(2)4-7-15-21-17(24-22-15)10-23(3)9-16-19-13-6-5-12(18)8-14(13)20-16/h5-6,8,11H,4,7,9-10H2,1-3H3,(H,19,20)
• InChIKey: AZUIVOXTMXPFRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl](methyl){[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(6-fluoro-1H-benzimidazol-2-yl)-N-methyl-N-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 11.080216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3180184
• LogD (pH = 7.4): 3.5627887
• Log P: 3.567064
• 摩尔折射率: 90.6122 cm^3
• 极化性: 35.17961 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.45
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6