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

• ChemBase编号: 224055
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: C(=O)(Nc1c(O)cccc1)C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccccc1O)c[nH]2
• InChI: InChI=1S/C18H16ClN3O3/c19-12-5-6-14-13(9-12)11(10-21-14)7-8-20-17(24)18(25)22-15-3-1-2-4-16(15)23/h1-6,9-10,21,23H,7-8H2,(H,20,24)(H,22,25)
• InChIKey: CMPAUYQKBWFMQP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279965
• PubChem CID: 49652698

理论计算性质

• Acid pKa: 8.700342
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.9993877
• LogD (pH = 7.4): 2.9785986
• Log P: 2.9996595
• 摩尔折射率: 96.6746 cm^3
• 极化性: 37.367184 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