4-{1-[(2-chlorophenyl)methyl]-1H-imidazol-2-yl}-2,6-dimethoxyphenol

• ChemBase编号: 739109
• 分子式: C18H17ClN2O3
• 平均质量: 344.79218
• 单一同位素质量: 344.09277009
• SMILES: c1(n(Cc2c(Cl)cccc2)ccn1)c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)c1nccn1Cc1ccccc1Cl
• InChI: InChI=1S/C18H17ClN2O3/c1-23-15-9-13(10-16(24-2)17(15)22)18-20-7-8-21(18)11-12-5-3-4-6-14(12)19/h3-10,22H,11H2,1-2H3
• InChIKey: DKDHYBLGNJFXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-chlorophenyl)methyl]-1H-imidazol-2-yl}-2,6-dimethoxyphenol
• IUPAC传统名: 4-{1-[(2-chlorophenyl)methyl]imidazol-2-yl}-2,6-dimethoxyphenol
• 别名: 4-[1-(2-chlorobenzyl)-1H-imidazol-2-yl]-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.061262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2548733
• LogD (pH = 7.4): 3.784261
• Log P: 3.812832
• 摩尔折射率: 103.3358 cm^3
• 极化性: 36.272236 Å^3
• 极化表面积: 56.51 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: 1
• Log P: 3.3
• LOG S: -4.53
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5