N-[2-(1H-indol-3-yl)ethyl]-N'-(1H-indol-6-yl)ethanediamide

• ChemBase编号: 222608
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: C(=O)(C(=O)NCCc1c[nH]c2c1cccc2)Nc1cc2[nH]ccc2cc1
• Canonical SMILES: O=C(C(=O)NCCc1c[nH]c2c1cccc2)Nc1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H18N4O2/c25-19(20(26)24-15-6-5-13-7-9-21-18(13)11-15)22-10-8-14-12-23-17-4-2-1-3-16(14)17/h1-7,9,11-12,21,23H,8,10H2,(H,22,25)(H,24,26)
• InChIKey: JDECGLWLWIKGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-N'-(1H-indol-6-yl)ethanediamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-N'-(1H-indol-6-yl)ethanediamide

登记号

• PubChem SID: 164278518
• PubChem CID: 39378286

理论计算性质

• Acid pKa: 11.066115
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 2.797941
• LogD (pH = 7.4): 2.7978532
• Log P: 2.7979422
• 摩尔折射率: 100.9754 cm^3
• 极化性: 40.131084 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