N-(1-ethyl-2-oxo-2,3-dihydro-1H-indol-3-yl)-N'-[2-(1H-indol-3-yl)ethyl]ethanediamide

• ChemBase编号: 217741
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: C1(=O)N(c2c(C1NC(=O)C(=O)NCCc1c[nH]c3c1cccc3)cccc2)CC
• Canonical SMILES: CCN1c2ccccc2C(C1=O)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H22N4O3/c1-2-26-18-10-6-4-8-16(18)19(22(26)29)25-21(28)20(27)23-12-11-14-13-24-17-9-5-3-7-15(14)17/h3-10,13,19,24H,2,11-12H2,1H3,(H,23,27)(H,25,28)
• InChIKey: HDQRAIDOWPKTJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273651
• PubChem CID: 16407737

理论计算性质

• Acid pKa: 11.664021
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.7779542
• LogD (pH = 7.4): 1.7779335
• Log P: 1.7779545
• 摩尔折射率: 108.8568 cm^3
• 极化性: 42.731007 Å^3
• 极化表面积: 94.3 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