2,6-dimethoxy-4-[1-(4-methoxy-2-methylphenyl)-1H-imidazol-2-yl]phenol

• ChemBase编号: 662702
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: n1(c(c2cc(c(c(c2)OC)O)OC)ncc1)c1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)n1ccnc1c1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C19H20N2O4/c1-12-9-14(23-2)5-6-15(12)21-8-7-20-19(21)13-10-16(24-3)18(22)17(11-13)25-4/h5-11,22H,1-4H3
• InChIKey: XQCDFJNVQHOXCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-[1-(4-methoxy-2-methylphenyl)-1H-imidazol-2-yl]phenol
• IUPAC传统名: 2,6-dimethoxy-4-[1-(4-methoxy-2-methylphenyl)imidazol-2-yl]phenol
• 别名: 2,6-dimethoxy-4-[1-(4-methoxy-2-methylphenyl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.029812
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0931287
• LogD (pH = 7.4): 3.4778175
• Log P: 3.4980228
• 摩尔折射率: 115.5197 cm^3
• 极化性: 37.59828 Å^3
• 极化表面积: 65.74 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.29
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 5