N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)ethanediamide

• ChemBase编号: 218897
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: C1(=O)N(c2c(C1NC(=O)C(=O)NCCc1c3c([nH]c1)ccc(c3)OC)cccc2)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)NC1c3ccccc3N(C1=O)C)c[nH]2
• InChI: InChI=1S/C22H22N4O4/c1-26-18-6-4-3-5-15(18)19(22(26)29)25-21(28)20(27)23-10-9-13-12-24-17-8-7-14(30-2)11-16(13)17/h3-8,11-12,19,24H,9-10H2,1-2H3,(H,23,27)(H,25,28)
• InChIKey: QVSFRPLXRQYZAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-(1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)ethanediamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-(1-methyl-2-oxo-3H-indol-3-yl)ethanediamide

登记号

• PubChem SID: 164274807
• PubChem CID: 16408837

理论计算性质

• Acid pKa: 11.394701
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2634747
• LogD (pH = 7.4): 1.2634363
• Log P: 1.2634753
• 摩尔折射率: 110.5714 cm^3
• 极化性: 43.410168 Å^3
• 极化表面积: 103.53 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