2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-6-methoxyphenol

• ChemBase编号: 600539
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: c1(c(c(OC)ccc1)O)CN(Cc1ncc[nH]1)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H17N3O2/c1-16(9-12-14-6-7-15-12)8-10-4-3-5-11(18-2)13(10)17/h3-7,17H,8-9H2,1-2H3,(H,14,15)
• InChIKey: YEACYIJFVHKAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-6-methoxyphenol
• IUPAC传统名: 2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-6-methoxyphenol
• 别名: 2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.197316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35626328
• LogD (pH = 7.4): 0.9824808
• Log P: 1.1325755
• 摩尔折射率: 69.9392 cm^3
• 极化性: 26.905392 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -0.6
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5