4-(1H-1,3-benzodiazol-2-yl)-2,6-dimethylphenyl acetate

• ChemBase编号: 794283
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H16N2O2/c1-10-8-13(9-11(2)16(10)21-12(3)20)17-18-14-6-4-5-7-15(14)19-17/h4-9H,1-3H3,(H,18,19)
• InChIKey: JODNAKRQXKLHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-1,3-benzodiazol-2-yl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-(1H-1,3-benzodiazol-2-yl)-2,6-dimethylphenyl acetate
• 别名: 4-(1H-benzimidazol-2-yl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 11.540896
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7553341
• LogD (pH = 7.4): 3.915823
• Log P: 3.918378
• 摩尔折射率: 91.2849 cm^3
• 极化性: 32.90131 Å^3
• 极化表面积: 54.98 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: 3
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.76
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3