N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 216728
• 分子式: C29H26N2O5
• 平均质量: 482.52714
• 单一同位素质量: 482.18417194
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1ccc3c(c1C)oc(=O)cc3c1ccccc1)c[nH]2
• InChI: InChI=1S/C29H26N2O5/c1-18-26(11-9-22-23(15-28(33)36-29(18)22)19-6-4-3-5-7-19)35-17-27(32)30-13-12-20-16-31-25-10-8-21(34-2)14-24(20)25/h3-11,14-16,31H,12-13,17H2,1-2H3,(H,30,32)
• InChIKey: DKUVSEUQWLOKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164272638
• PubChem CID: 16406954

理论计算性质

• Acid pKa: 14.751805
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4212503
• LogD (pH = 7.4): 4.4212503
• Log P: 4.4212503
• 摩尔折射率: 146.3265 cm^3
• 极化性: 53.614166 Å^3
• 极化表面积: 89.65 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