methyl 2-hydroxy-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}benzoate

• ChemBase编号: 679396
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(C(=O)OC)c(ccc(c1)CN(Cc1ncc[nH]1)C)O
• Canonical SMILES: COC(=O)c1cc(ccc1O)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C14H17N3O3/c1-17(9-13-15-5-6-16-13)8-10-3-4-12(18)11(7-10)14(19)20-2/h3-7,18H,8-9H2,1-2H3,(H,15,16)
• InChIKey: INCVLNQWPVGAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}benzoate
• IUPAC传统名: methyl 2-hydroxy-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}benzoate
• 别名: methyl 2-hydroxy-5-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 9.676901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0096301
• LogD (pH = 7.4): 1.8863137
• Log P: 1.9437238
• 摩尔折射率: 75.5013 cm^3
• 极化性: 28.821144 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -1.09
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 6