N-[2-(1H-indol-3-yl)ethyl]-N'-(3,4,5-trimethoxyphenyl)ethanediamide

• ChemBase编号: 218898
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: C(=O)(C(=O)NCCc1c[nH]c2c1cccc2)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)C(=O)NCCc2c[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-17-10-14(11-18(28-2)19(17)29-3)24-21(26)20(25)22-9-8-13-12-23-16-7-5-4-6-15(13)16/h4-7,10-12,23H,8-9H2,1-3H3,(H,22,25)(H,24,26)
• InChIKey: HOKHSYHKCUJXFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-(3,4,5-trimethoxyphenyl)ethanediamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N'-(3,4,5-trimethoxyphenyl)ethanediamide

登记号

• PubChem SID: 164274808
• PubChem CID: 16408838

理论计算性质

• Acid pKa: 11.116967
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2261653
• LogD (pH = 7.4): 2.2260873
• Log P: 2.2261662
• 摩尔折射率: 109.2785 cm^3
• 极化性: 42.451504 Å^3
• 极化表面积: 101.68 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