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

• ChemBase编号: 223106
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: C(=O)(Nc1c2c([nH]cc2)ccc1)C(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)C(=O)Nc1cccc2c1cc[nH]2)O
• InChI: InChI=1S/C18H17N3O4/c22-12-6-4-11(5-7-12)16(23)10-20-17(24)18(25)21-15-3-1-2-14-13(15)8-9-19-14/h1-9,16,19,22-23H,10H2,(H,20,24)(H,21,25)
• InChIKey: LAPIIMNGJPXIBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279016
• PubChem CID: 45490697

理论计算性质

• Acid pKa: 9.450448
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): 1.4765704
• LogD (pH = 7.4): 1.4727987
• Log P: 1.4766186
• 摩尔折射率: 93.0773 cm^3
• 极化性: 36.11531 Å^3
• 极化表面积: 114.45 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