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

• ChemBase编号: 223275
• 分子式: C18H16ClN3O3
• 平均质量: 357.79094
• 单一同位素质量: 357.08801907
• SMILES: C(=O)(C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl)Nc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)NC(=O)C(=O)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C18H16ClN3O3/c19-12-1-6-16-15(9-12)11(10-21-16)7-8-20-17(24)18(25)22-13-2-4-14(23)5-3-13/h1-6,9-10,21,23H,7-8H2,(H,20,24)(H,22,25)
• InChIKey: VTBZZHGWMLUDKG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279185
• PubChem CID: 49652107

理论计算性质

• Acid pKa: 9.36946
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.9996011
• LogD (pH = 7.4): 2.995055
• Log P: 2.9996595
• 摩尔折射率: 96.6746 cm^3
• 极化性: 37.36502 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