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

• ChemBase编号: 183589
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: c1(C2(CNC(=O)Cc3ccccc3)CCCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1(CCCC1)CNC(=O)Cc1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-25-19-11-10-18(15-20(19)26-2)22(12-6-7-13-22)16-23-21(24)14-17-8-4-3-5-9-17/h3-5,8-11,15H,6-7,12-14,16H2,1-2H3,(H,23,24)
• InChIKey: OTJMKGISJXMUNE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239499
• PubChem CID: 1083666

理论计算性质

• Acid pKa: 15.592694
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8939044
• LogD (pH = 7.4): 3.8939044
• Log P: 3.8939044
• 摩尔折射率: 102.648 cm^3
• 极化性: 40.17087 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7
• 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