N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-{2-[(3-methoxypropyl)carbamoyl]phenyl}ethanediamide

• ChemBase编号: 219754
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: c1(c(NC(=O)C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)cccc1)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1ccccc1NC(=O)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C24H28N4O5/c1-32-13-5-11-25-22(29)18-6-3-4-7-21(18)28-24(31)23(30)26-12-10-16-15-27-20-9-8-17(33-2)14-19(16)20/h3-4,6-9,14-15,27H,5,10-13H2,1-2H3,(H,25,29)(H,26,30)(H,28,31)
• InChIKey: XFSHNOKELCNLRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-{2-[(3-methoxypropyl)carbamoyl]phenyl}ethanediamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-{2-[(3-methoxypropyl)carbamoyl]phenyl}ethanediamide

登记号

• PubChem SID: 164275664
• PubChem CID: 16409645

理论计算性质

• Acid pKa: 10.428191
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.2788043
• LogD (pH = 7.4): 2.278423
• Log P: 2.2788093
• 摩尔折射率: 126.2361 cm^3
• 极化性: 48.30754 Å^3
• 极化表面积: 121.55 Å^2
• 可自由旋转的化学键: 11
• 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