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

• ChemBase编号: 223067
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: n1(c2c(cc1)cc(C(=O)NCCc1cc(c(cc1)OC)OC)cc2)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C20H22N2O3/c1-22-11-9-15-13-16(5-6-17(15)22)20(23)21-10-8-14-4-7-18(24-2)19(12-14)25-3/h4-7,9,11-13H,8,10H2,1-3H3,(H,21,23)
• InChIKey: IBSAXCPJLIFQTO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278977
• PubChem CID: 45490670

理论计算性质

• Acid pKa: 14.984103
• 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: 38.443626 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