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

• ChemBase编号: 222225
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: C(=O)(Nc1c2c([nH]cc2)ccc1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(C(=O)Nc1cccc2c1cc[nH]2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O2/c25-19(20(26)24-18-7-3-6-17-15(18)9-11-21-17)22-10-8-13-12-23-16-5-2-1-4-14(13)16/h1-7,9,11-12,21,23H,8,10H2,(H,22,25)(H,24,26)
• InChIKey: CDIDHWZMZBOGNB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278135
• PubChem CID: 39377819

理论计算性质

• Acid pKa: 10.792746
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 2.79794
• LogD (pH = 7.4): 2.7977753
• Log P: 2.7979422
• 摩尔折射率: 100.9754 cm^3
• 极化性: 40.13363 Å^3
• 极化表面积: 89.78 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