5-(4-methoxy-2,3-dimethylphenyl)-1-(oxan-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 822038
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(n(cnc1c1ccccc1)C1CCOCC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1c(ncn1C1CCOCC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-16-17(2)21(26-3)10-9-20(16)23-22(18-7-5-4-6-8-18)24-15-25(23)19-11-13-27-14-12-19/h4-10,15,19H,11-14H2,1-3H3
• InChIKey: SQNQDTSPDOFCHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxy-2,3-dimethylphenyl)-1-(oxan-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(4-methoxy-2,3-dimethylphenyl)-1-(oxan-4-yl)-4-phenylimidazole
• 别名: 5-(4-methoxy-2,3-dimethylphenyl)-4-phenyl-1-(tetrahydro-2H-pyran-4-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.255918
• LogD (pH = 7.4): 4.5044575
• Log P: 4.5091114
• 摩尔折射率: 108.7085 cm^3
• 极化性: 44.26537 Å^3
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.88
• LOG S: -5.16
• 极化表面积: 36.28 Å^2
• 可自由旋转的化学键: 4