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

• ChemBase编号: 218082
• 分子式: C23H23BrN4O4
• 平均质量: 499.35712
• 单一同位素质量: 498.09026724
• SMILES: C1(=O)N(c2c(C1NC(=O)C(=O)NCCc1c3c([nH]c1)ccc(c3)OC)cc(cc2)Br)CC
• Canonical SMILES: CCN1C(=O)C(c2c1ccc(c2)Br)NC(=O)C(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C23H23BrN4O4/c1-3-28-19-7-4-14(24)10-17(19)20(23(28)31)27-22(30)21(29)25-9-8-13-12-26-18-6-5-15(32-2)11-16(13)18/h4-7,10-12,20,26H,3,8-9H2,1-2H3,(H,25,29)(H,27,30)
• InChIKey: DVZLAKDWMGXVGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273992
• PubChem CID: 16408062

理论计算性质

• Acid pKa: 10.765536
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3890338
• LogD (pH = 7.4): 2.38887
• Log P: 2.389036
• 摩尔折射率: 122.9428 cm^3
• 极化性: 48.011757 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 7
• 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