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

• ChemBase编号: 219877
• 分子式: C28H24N2O5
• 平均质量: 468.50056
• 单一同位素质量: 468.16852188
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)Oc1ccc(C(=O)NCCc2c[nH]c3c2cccc3)cc1
• Canonical SMILES: COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H24N2O5/c1-17-27(26(31)23-12-11-21(33-2)15-25(23)34-17)35-20-9-7-18(8-10-20)28(32)29-14-13-19-16-30-24-6-4-3-5-22(19)24/h3-12,15-16,30H,13-14H2,1-2H3,(H,29,32)
• InChIKey: IWDSDVJSWJBXGP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275787
• PubChem CID: 17571753

理论计算性质

• Acid pKa: 14.87688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.457123
• LogD (pH = 7.4): 4.457123
• Log P: 4.457123
• 摩尔折射率: 134.2269 cm^3
• 极化性: 51.540474 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