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

• ChemBase编号: 223327
• 分子式: C19H18ClN3O4
• 平均质量: 387.81692
• 单一同位素质量: 387.09858375
• SMILES: C(=O)(Nc1cc(ccc1O)Cl)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1cc(Cl)ccc1O)c[nH]2
• InChI: InChI=1S/C19H18ClN3O4/c1-27-13-3-4-15-14(9-13)11(10-22-15)6-7-21-18(25)19(26)23-16-8-12(20)2-5-17(16)24/h2-5,8-10,22,24H,6-7H2,1H3,(H,21,25)(H,23,26)
• InChIKey: JGWGCFCHSFRSIL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279237
• PubChem CID: 49652139

理论计算性质

• Acid pKa: 8.170039
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.8410676
• LogD (pH = 7.4): 2.7743976
• Log P: 2.841988
• 摩尔折射率: 103.1378 cm^3
• 极化性: 39.89158 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