N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide

• ChemBase编号: 226932
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(cn2C)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H24N2O4/c1-23-13-17(16-12-15(25-2)6-7-18(16)23)21(24)22-10-9-14-5-8-19(26-3)20(11-14)27-4/h5-8,11-13H,9-10H2,1-4H3,(H,22,24)
• InChIKey: FWRCJOQGMJDBNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methyl-1H-indole-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methoxy-1-methylindole-3-carboxamide

登记号

• PubChem SID: 164282842
• PubChem CID: 71754077

理论计算性质

• Acid pKa: 15.342258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9101205
• LogD (pH = 7.4): 2.9101207
• Log P: 2.9101207
• 摩尔折射率: 104.7735 cm^3
• 极化性: 40.95875 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