N-[2-(1H-indol-3-yl)ethyl]-2-{[3-(4-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 219821
• 分子式: C29H26N2O6
• 平均质量: 498.52654
• 单一同位素质量: 498.17908656
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)NCCc1c[nH]c3c1cccc3)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N2O6/c1-18-29(37-21-9-7-20(34-2)8-10-21)28(33)24-12-11-22(15-26(24)36-18)35-17-27(32)30-14-13-19-16-31-25-6-4-3-5-23(19)25/h3-12,15-16,31H,13-14,17H2,1-2H3,(H,30,32)
• InChIKey: RTUIRLGPLQHWLV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275731
• PubChem CID: 17571706

理论计算性质

• Acid pKa: 14.727494
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.119852
• LogD (pH = 7.4): 4.119852
• Log P: 4.119852
• 摩尔折射率: 139.5185 cm^3
• 极化性: 54.27475 Å^3
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 9
• 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