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

• ChemBase编号: 219164
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CCc2c[nH]c3c2cccc3)ccc1OC
• InChI: InChI=1S/C21H24N2O3/c1-25-19-9-7-15(13-20(19)26-2)11-12-22-21(24)10-8-16-14-23-18-6-4-3-5-17(16)18/h3-7,9,13-14,23H,8,10-12H2,1-2H3,(H,22,24)
• InChIKey: KMNGIMLPYMJDGW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275074
• PubChem CID: 16409081

理论计算性质

• Acid pKa: 15.59239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2688498
• LogD (pH = 7.4): 3.26885
• Log P: 3.26885
• 摩尔折射率: 102.066 cm^3
• 极化性: 40.589825 Å^3
• 极化表面积: 63.35 Å^2
• 可自由旋转的化学键: 8
• 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