methyl 2-(2,3-dimethylphenyl)-1H-1,3-benzodiazole-6-carboxylate

• ChemBase编号: 673018
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: c1(nc2c([nH]1)cc(C(=O)OC)cc2)c1c(c(ccc1)C)C
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(n2)c1cccc(c1C)C
• InChI: InChI=1S/C17H16N2O2/c1-10-5-4-6-13(11(10)2)16-18-14-8-7-12(17(20)21-3)9-15(14)19-16/h4-9H,1-3H3,(H,18,19)
• InChIKey: OQNAOAOQVNNOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2,3-dimethylphenyl)-1H-1,3-benzodiazole-6-carboxylate
• IUPAC传统名: methyl 2-(2,3-dimethylphenyl)-3H-1,3-benzodiazole-5-carboxylate
• 别名: methyl 2-(2,3-dimethylphenyl)-1H-benzimidazole-6-carboxylate

理论计算性质

JChem

• Acid pKa: 9.695401
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.254558
• LogD (pH = 7.4): 4.3118553
• Log P: 4.314594
• 摩尔折射率: 92.1778 cm^3
• 极化性: 32.901363 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: 4.42
• LOG S: -5.02
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 3