methyl 2-(2-methoxy-3,5-dimethylphenyl)-1H-1,3-benzodiazole-6-carboxylate

• ChemBase编号: 738731
• 分子式: C18H18N2O3
• 平均质量: 310.34712
• 单一同位素质量: 310.13174245
• SMILES: c1(c2c(c(cc(c2)C)C)OC)nc2c([nH]1)cc(C(=O)OC)cc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)[nH]c(n2)c1cc(C)cc(c1OC)C
• InChI: InChI=1S/C18H18N2O3/c1-10-7-11(2)16(22-3)13(8-10)17-19-14-6-5-12(18(21)23-4)9-15(14)20-17/h5-9H,1-4H3,(H,19,20)
• InChIKey: LYHGHFJGDBHADK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.363196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.125578
• LogD (pH = 7.4): 4.1523905
• Log P: 4.156923
• 摩尔折射率: 98.641 cm^3
• 极化性: 35.399258 Å^3
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.07
• 极化表面积: 64.21 Å^2
• 可自由旋转的化学键: 4