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

• ChemBase编号: 227667
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(cn(c2c1cccc2)C(C)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(c3c2cccc3)C(C)C)ccc1OC
• InChI: InChI=1S/C22H26N2O3/c1-15(2)24-14-18(17-7-5-6-8-19(17)24)22(25)23-12-11-16-9-10-20(26-3)21(13-16)27-4/h5-10,13-15H,11-12H2,1-4H3,(H,23,25)
• InChIKey: KFLPTHDYOCGQBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(propan-2-yl)-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-isopropylindole-3-carboxamide

登记号

• PubChem SID: 164283577
• PubChem CID: 71754791

理论计算性质

• Acid pKa: 15.164685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8411748
• LogD (pH = 7.4): 3.841175
• Log P: 3.841175
• 摩尔折射率: 107.4777 cm^3
• 极化性: 42.139767 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