methyl 4-methyl-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}benzoate

• ChemBase编号: 276275
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: c1(c(nc[nH]1)C)CNc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NCc1[nH]cnc1C)C
• InChI: InChI=1S/C14H17N3O2/c1-9-4-5-11(14(18)19-3)6-12(9)15-7-13-10(2)16-8-17-13/h4-6,8,15H,7H2,1-3H3,(H,16,17)
• InChIKey: KUIZBDOPQXVKNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}benzoate
• IUPAC传统名: methyl 4-methyl-3-{[(5-methyl-3H-imidazol-4-yl)methyl]amino}benzoate
• 别名: methyl 4-methyl-3-{[(4-methyl-1H-imidazol-5-yl)methyl]amino}benzoate

登记号

• MDL号: MFCD17529705
• PubChem SID: 164332185
• PubChem CID: 54594096

理论计算性质

• Acid pKa: 14.053085
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.861698
• LogD (pH = 7.4): 1.5755832
• Log P: 1.6202967
• 摩尔折射率: 75.3547 cm^3
• 极化性: 27.66931 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 180 - 182°C
• 疏水性(logP): 2.156

产品相关信息

• 纯度: 95%