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

• ChemBase编号: 219547
• 分子式: C28H28N4O4
• 平均质量: 484.54632
• 单一同位素质量: 484.2110554
• SMILES: c1(c(NC(=O)C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)cccc1)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1)c[nH]2
• InChI: InChI=1S/C28H28N4O4/c1-36-21-11-12-24-23(17-21)20(18-31-24)14-16-30-27(34)28(35)32-25-10-6-5-9-22(25)26(33)29-15-13-19-7-3-2-4-8-19/h2-12,17-18,31H,13-16H2,1H3,(H,29,33)(H,30,34)(H,32,35)
• InChIKey: JUQDJYKZTXQKLK-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-[(2-phenylethyl)carbamoyl]phenyl}ethanediamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N'-{2-[(2-phenylethyl)carbamoyl]phenyl}ethanediamide

登记号

• PubChem SID: 164275457
• PubChem CID: 16409448

理论计算性质

• Acid pKa: 10.428323
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 4.2789545
• LogD (pH = 7.4): 4.2785735
• Log P: 4.2789593
• 摩尔折射率: 139.6948 cm^3
• 极化性: 53.519585 Å^3
• 极化表面积: 112.32 Å^2
• 可自由旋转的化学键: 10
• 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