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

• ChemBase编号: 223464
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: C(=O)(Nc1cc(ccc1O)Cl)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C18H16ClN3O3/c19-12-5-6-16(23)15(9-12)22-18(25)17(24)20-8-7-11-10-21-14-4-2-1-3-13(11)14/h1-6,9-10,21,23H,7-8H2,(H,20,24)(H,22,25)
• InChIKey: CLQZEPXMTHFNTB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279374
• PubChem CID: 49652247

理论计算性质

• Acid pKa: 8.170061
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.9987388
• LogD (pH = 7.4): 2.9320722
• Log P: 2.9996595
• 摩尔折射率: 96.6746 cm^3
• 极化性: 37.36114 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 5
• 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