4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-2,6-dimethylphenol

• ChemBase编号: 652211
• 分子式: C14H18N2O2
• 平均质量: 246.30492
• 单一同位素质量: 246.13682783
• SMILES: c1(c2cc(c(c(c2)C)O)C)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C14H18N2O2/c1-10-8-12(9-11(2)13(10)17)14-15-4-5-16(14)6-7-18-3/h4-5,8-9,17H,6-7H2,1-3H3
• InChIKey: VMYKKUQPGQNYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-2,6-dimethylphenol
• IUPAC传统名: 4-[1-(2-methoxyethyl)imidazol-2-yl]-2,6-dimethylphenol
• 别名: 4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.358962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1559439
• LogD (pH = 7.4): 2.754957
• Log P: 2.779524
• 摩尔折射率: 82.1179 cm^3
• 极化性: 27.672909 Å^3
• 极化表面积: 47.28 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.18
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4