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

• ChemBase编号: 526168
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(C1)Cc1onc(c1)C
• Canonical SMILES: Cc1noc(c1)CN1CC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H16N4O/c1-10-6-12(20-18-10)9-19-7-11(8-19)15-16-13-4-2-3-5-14(13)17-15/h2-6,11H,7-9H2,1H3,(H,16,17)
• InChIKey: VBBRTQQSQTUFTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4355104
• LogD (pH = 7.4): 1.1923649
• Log P: 1.432262
• 摩尔折射率: 76.1491 cm^3
• 极化性: 30.064077 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: 1.16
• LOG S: -1.14
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3