2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 686372
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(Cc2c(onc2C)C)C1
• Canonical SMILES: Cc1noc(c1CN1CC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H18N4O/c1-10-13(11(2)21-19-10)9-20-7-12(8-20)16-17-14-5-3-4-6-15(14)18-16/h3-6,12H,7-9H2,1-2H3,(H,17,18)
• InChIKey: KNZZFOFSAWKGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]azetidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(3,5-dimethylisoxazol-4-yl)methyl]azetidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.153228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49770832
• LogD (pH = 7.4): 1.2936487
• Log P: 1.7118222
• 摩尔折射率: 81.4213 cm^3
• 极化性: 31.828648 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.64
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3