2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-4-methylphenol

• ChemBase编号: 587923
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: c1(CN2CC(c3c(ccc(c3)OC)OC)CC2)c(ccc(c1)C)O
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1cc(C)ccc1O)OC
• InChI: InChI=1S/C20H25NO3/c1-14-4-6-19(22)16(10-14)13-21-9-8-15(12-21)18-11-17(23-2)5-7-20(18)24-3/h4-7,10-11,15,22H,8-9,12-13H2,1-3H3
• InChIKey: YVFQMWSYQHJSSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-4-methylphenol
• IUPAC传统名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-4-methylphenol
• 别名: 2-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-4-methylphenol

理论计算性质

JChem

• Acid pKa: 8.644638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31295055
• LogD (pH = 7.4): 1.526349
• Log P: 2.5976996
• 摩尔折射率: 96.6568 cm^3
• 极化性: 37.253178 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.04
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5