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

• ChemBase编号: 220308
• 分子式: C28H24N2O5
• 平均质量: 468.50056
• 单一同位素质量: 468.16852188
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OC)Oc1ccc(C(=O)NC(Cc2c[nH]c3c2cccc3)C)cc1
• Canonical SMILES: COc1ccc2c(c1)occ(c2=O)Oc1ccc(cc1)C(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H24N2O5/c1-17(13-19-15-29-24-6-4-3-5-22(19)24)30-28(32)18-7-9-20(10-8-18)35-26-16-34-25-14-21(33-2)11-12-23(25)27(26)31/h3-12,14-17,29H,13H2,1-2H3,(H,30,32)
• InChIKey: ZHCOYWOGXPAQBM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276218
• PubChem CID: 17572130

理论计算性质

• Acid pKa: 14.970007
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.6716247
• LogD (pH = 7.4): 4.671625
• Log P: 4.671625
• 摩尔折射率: 132.8266 cm^3
• 极化性: 51.540684 Å^3
• 极化表面积: 89.65 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