2-{1-[(5-fluoro-2-methylphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 731936
• 分子式: C18H18FN3
• 平均质量: 295.3540232
• 单一同位素质量: 295.14847581
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H18FN3/c1-12-6-7-15(19)8-13(12)9-22-10-14(11-22)18-20-16-4-2-3-5-17(16)21-18/h2-8,14H,9-11H2,1H3,(H,20,21)
• InChIKey: YWDGETSXXWMIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-fluoro-2-methylphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(5-fluoro-2-methylphenyl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-[1-(5-fluoro-2-methylbenzyl)azetidin-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.1532345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2986683
• LogD (pH = 7.4): 3.1386948
• Log P: 3.6724687
• 摩尔折射率: 85.4957 cm^3
• 极化性: 33.74694 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.21
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3