3-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

• ChemBase编号: 220080
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: [nH]1c(cc2c1c(ccc2OC)OC)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(c2c1[nH]c(c2)C(=O)NCCC(=O)NCCc1c[nH]c2c1cccc2)OC
• InChI: InChI=1S/C24H26N4O4/c1-31-20-7-8-21(32-2)23-17(20)13-19(28-23)24(30)26-12-10-22(29)25-11-9-15-14-27-18-6-4-3-5-16(15)18/h3-8,13-14,27-28H,9-12H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: PUPUIUDPOXAGEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide
• IUPAC传统名: 3-[(4,7-dimethoxy-1H-indol-2-yl)formamido]-N-[2-(1H-indol-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164275990
• PubChem CID: 17571933

理论计算性质

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.679097
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.9946082
• LogD (pH = 7.4): 1.9945885
• Log P: 1.9946085
• 摩尔折射率: 121.8805 cm^3
• 极化性: 48.627117 Å^3
• 极化表面积: 108.24 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds