2,6-dimethoxy-4-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol

• ChemBase编号: 540103
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(c(c1)OC)O)OC)CC1CCOCC1
• Canonical SMILES: COc1cc(cc(c1O)OC)c1n(cnc1c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C23H26N2O4/c1-27-19-12-18(13-20(28-2)23(19)26)22-21(17-6-4-3-5-7-17)24-15-25(22)14-16-8-10-29-11-9-16/h3-7,12-13,15-16,26H,8-11,14H2,1-2H3
• InChIKey: CZTGWFIMMRWUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-[1-(oxan-4-ylmethyl)-4-phenyl-1H-imidazol-5-yl]phenol
• IUPAC传统名: 2,6-dimethoxy-4-[3-(oxan-4-ylmethyl)-5-phenylimidazol-4-yl]phenol
• 别名: 2,6-dimethoxy-4-[4-phenyl-1-(tetrahydro-2H-pyran-4-ylmethyl)-1H-imidazol-5-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.250803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2470348
• LogD (pH = 7.4): 3.4713833
• Log P: 3.481633
• 摩尔折射率: 111.8882 cm^3
• 极化性: 45.63024 Å^3
• 极化表面积: 65.74 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.62
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 6