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

• ChemBase编号: 226997
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(c2c(n(c1)C)ccc(c2)OC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C20H22N2O3/c1-22-13-18(17-12-16(25-3)8-9-19(17)22)20(23)21-11-10-14-4-6-15(24-2)7-5-14/h4-9,12-13H,10-11H2,1-3H3,(H,21,23)
• InChIKey: GMQZSFMBYVIRED-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164282907
• PubChem CID: 71754139

理论计算性质

• Acid pKa: 15.342258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.067792
• LogD (pH = 7.4): 3.067792
• Log P: 3.067792
• 摩尔折射率: 98.3103 cm^3
• 极化性: 38.448772 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 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