2-(4-methoxy-2,3-dimethylphenyl)-1-(3-methoxypropyl)-1H-imidazole

• ChemBase编号: 374140
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: c1(c2c(c(c(cc2)OC)C)C)n(ccn1)CCCOC
• Canonical SMILES: COCCCn1ccnc1c1ccc(c(c1C)C)OC
• InChI: InChI=1S/C16H22N2O2/c1-12-13(2)15(20-4)7-6-14(12)16-17-8-10-18(16)9-5-11-19-3/h6-8,10H,5,9,11H2,1-4H3
• InChIKey: VELJYKPWEOZNTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-2,3-dimethylphenyl)-1-(3-methoxypropyl)-1H-imidazole
• IUPAC传统名: 2-(4-methoxy-2,3-dimethylphenyl)-1-(3-methoxypropyl)imidazole
• 别名: 2-(4-methoxy-2,3-dimethylphenyl)-1-(3-methoxypropyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3505151
• LogD (pH = 7.4): 2.9601934
• Log P: 2.9853778
• 摩尔折射率: 91.4656 cm^3
• 极化性: 31.431824 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.6
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 6