N-(3-hydroxyphenyl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]ethanediamide

• ChemBase编号: 223718
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: C(=O)(C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)Nc1cc(O)ccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1cccc(c1)O)c[nH]2
• InChI: InChI=1S/C19H19N3O4/c1-26-15-5-6-17-16(10-15)12(11-21-17)7-8-20-18(24)19(25)22-13-3-2-4-14(23)9-13/h2-6,9-11,21,23H,7-8H2,1H3,(H,20,24)(H,22,25)
• InChIKey: LEXXQSQDSHCHEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279628
• PubChem CID: 49652438

理论计算性质

• Acid pKa: 9.211877
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.2378597
• LogD (pH = 7.4): 2.2313416
• Log P: 2.2379434
• 摩尔折射率: 98.333 cm^3
• 极化性: 38.01253 Å^3
• 极化表面积: 103.45 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