N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyl-1H-indol-3-yl)acetamide

• ChemBase编号: 227143
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2cn(c3c2cccc3)C)ccc1OC
• InChI: InChI=1S/C21H24N2O3/c1-23-14-16(17-6-4-5-7-18(17)23)13-21(24)22-11-10-15-8-9-19(25-2)20(12-15)26-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,24)
• InChIKey: AXJUBMHRDZYIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(1-methylindol-3-yl)acetamide

登记号

• PubChem SID: 164283053
• PubChem CID: 45509921

理论计算性质

• Acid pKa: 15.643074
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0479574
• LogD (pH = 7.4): 3.0479574
• Log P: 3.0479574
• 摩尔折射率: 102.3617 cm^3
• 极化性: 40.506367 Å^3
• 极化表面积: 52.49 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