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

• ChemBase编号: 316177
• 分子式: C19H18FN5O2
• 平均质量: 367.3769232
• 单一同位素质量: 367.14445306
• SMILES: n1c(noc1CN(Cc1nc2c([nH]1)cc(cc2)F)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C19H18FN5O2/c1-25(10-17-21-15-8-5-13(20)9-16(15)22-17)11-18-23-19(24-27-18)12-3-6-14(26-2)7-4-12/h3-9H,10-11H2,1-2H3,(H,21,22)
• InChIKey: KODZOMWULAHLLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0127687
• LogD (pH = 7.4): 3.408666
• Log P: 3.4169402
• 摩尔折射率: 109.4846 cm^3
• 极化性: 38.839897 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: 2.88
• LOG S: -3.34
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 5