2-methoxy-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

• ChemBase编号: 794971
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(n(c1)CCC1N(CCC1)C)c1cc(c(cc1)O)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)c1n(CCC2CCCN2C)cnc1c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-25-13-6-9-19(25)12-14-26-16-24-22(17-7-4-3-5-8-17)23(26)18-10-11-20(27)21(15-18)28-2/h3-5,7-8,10-11,15-16,19,27H,6,9,12-14H2,1-2H3
• InChIKey: YGPHAIXUDLLWHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol
• IUPAC传统名: 2-methoxy-4-{3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-phenylimidazol-4-yl}phenol
• 别名: 2-methoxy-4-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.625307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12805344
• LogD (pH = 7.4): 1.170247
• Log P: 3.055945
• 摩尔折射率: 112.2272 cm^3
• 极化性: 45.854214 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.15
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6