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

• ChemBase编号: 227230
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: n1(cc(c2c1cccc2)CC(=O)NCCc1cc(c(cc1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(CCNC(=O)Cc2cn(c3c2cccc3)C(C)C)ccc1OC
• InChI: InChI=1S/C23H28N2O3/c1-16(2)25-15-18(19-7-5-6-8-20(19)25)14-23(26)24-12-11-17-9-10-21(27-3)22(13-17)28-4/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,24,26)
• InChIKey: ULJKQXFJLMASOQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283140
• PubChem CID: 71754361

理论计算性质

• Acid pKa: 15.720462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8213403
• LogD (pH = 7.4): 3.8213403
• Log P: 3.8213403
• 摩尔折射率: 111.5291 cm^3
• 极化性: 44.196213 Å^3
• 极化表面积: 52.49 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