4,7-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 225568
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C21H24N2O4/c1-23-17(13-16-18(26-3)9-10-19(27-4)20(16)23)21(24)22-12-11-14-5-7-15(25-2)8-6-14/h5-10,13H,11-12H2,1-4H3,(H,22,24)
• InChIKey: CCVABWCQZCWITK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 4,7-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164281478
• PubChem CID: 71753353

理论计算性质

• Acid pKa: 16.35359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8301218
• LogD (pH = 7.4): 2.830122
• Log P: 2.830122
• 摩尔折射率: 104.651 cm^3
• 极化性: 40.966652 Å^3
• 极化表面积: 61.72 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