2-(3,4-dimethoxyphenyl)-N-{[1-(4-propoxyphenyl)cyclopentyl]methyl}acetamide

• ChemBase编号: 182188
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: C1(c2ccc(cc2)OCCC)(CNC(=O)Cc2cc(c(cc2)OC)OC)CCCC1
• Canonical SMILES: CCCOc1ccc(cc1)C1(CCCC1)CNC(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H33NO4/c1-4-15-30-21-10-8-20(9-11-21)25(13-5-6-14-25)18-26-24(27)17-19-7-12-22(28-2)23(16-19)29-3/h7-12,16H,4-6,13-15,17-18H2,1-3H3,(H,26,27)
• InChIKey: PLZVMRQTFGQDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-N-{[1-(4-propoxyphenyl)cyclopentyl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-N-{[1-(4-propoxyphenyl)cyclopentyl]methyl}acetamide

登记号

• PubChem SID: 164238098
• PubChem CID: 3101490

理论计算性质

• Acid pKa: 15.403055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6155634
• LogD (pH = 7.4): 4.6155634
• Log P: 4.6155634
• 摩尔折射率: 118.3838 cm^3
• 极化性: 46.367268 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds