5-(2-methoxy-4-methylphenyl)-1-(2-methoxyethyl)-4-phenyl-1H-imidazole

• ChemBase编号: 479252
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(c(ncn1CCOC)c1ccccc1)c1c(cc(cc1)C)OC
• Canonical SMILES: COCCn1cnc(c1c1ccc(cc1OC)C)c1ccccc1
• InChI: InChI=1S/C20H22N2O2/c1-15-9-10-17(18(13-15)24-3)20-19(16-7-5-4-6-8-16)21-14-22(20)11-12-23-2/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: RSYVXPXNQVXRGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxy-4-methylphenyl)-1-(2-methoxyethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2-methoxy-4-methylphenyl)-1-(2-methoxyethyl)-4-phenylimidazole
• 别名: 1-(2-methoxyethyl)-5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8181047
• LogD (pH = 7.4): 3.9848044
• Log P: 3.9875286
• 摩尔折射率: 96.2353 cm^3
• 极化性: 39.555393 Å^3
• 极化表面积: 36.28 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.39
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 6