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

• ChemBase编号: 191668
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(NC(c1ccccc1)C)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CC(c1ccccc1)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O2/c1-14(15-7-3-2-4-8-15)23-20(25)19(24)21-12-11-16-13-22-18-10-6-5-9-17(16)18/h2-10,13-14,22H,11-12H2,1H3,(H,21,24)(H,23,25)
• InChIKey: DIOSKFFIAWJJRO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247578
• PubChem CID: 2931207

理论计算性质

• Acid pKa: 12.634297
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8226597
• LogD (pH = 7.4): 2.8226576
• Log P: 2.8226597
• 摩尔折射率: 97.3619 cm^3
• 极化性: 38.604824 Å^3
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 6
• 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