N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 225574
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)NCCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C22H26N2O5/c1-24-16(13-15-17(26-2)8-9-19(28-4)21(15)24)22(25)23-11-10-14-6-7-18(27-3)20(12-14)29-5/h6-9,12-13H,10-11H2,1-5H3,(H,23,25)
• InChIKey: VRYWRGKZWLQEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dimethoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dimethoxy-1-methylindole-2-carboxamide

登记号

• PubChem SID: 164281484
• PubChem CID: 71753359

理论计算性质

• Acid pKa: 16.35359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6724505
• LogD (pH = 7.4): 2.6724505
• Log P: 2.6724505
• 摩尔折射率: 111.1142 cm^3
• 极化性: 43.485 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 8
• 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