N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-[(7-methoxy-4-oxo-4H-chromen-3-yl)oxy]benzamide

• ChemBase编号: 220478
• 分子式: C28H24N2O6
• 平均质量: 484.49996
• 单一同位素质量: 484.1634365
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)Oc1ccc(C(=O)NCCc2c3c([nH]c2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C28H24N2O6/c1-33-20-7-9-22-18(15-30-24(22)13-20)11-12-29-28(32)17-3-5-19(6-4-17)36-26-16-35-25-14-21(34-2)8-10-23(25)27(26)31/h3-10,13-16,30H,11-12H2,1-2H3,(H,29,32)
• InChIKey: GJHPGVQXIKAGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-[(7-methoxy-4-oxo-4H-chromen-3-yl)oxy]benzamide
• IUPAC传统名: N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-4-[(7-methoxy-4-oxochromen-3-yl)oxy]benzamide

登记号

• PubChem SID: 164276388
• PubChem CID: 17572282

理论计算性质

• Acid pKa: 14.873438
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0973787
• LogD (pH = 7.4): 4.0973787
• Log P: 4.0973787
• 摩尔折射率: 134.871 cm^3
• 极化性: 52.21372 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 8
• 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