2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]acetamide

• ChemBase编号: 225662
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1c2ccn(c2ccc1)CCOC)C
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C25H26N2O6/c1-15-18(25(29)33-22-13-16(31-3)12-21(32-4)24(15)22)14-23(28)26-19-6-5-7-20-17(19)8-9-27(20)10-11-30-2/h5-9,12-13H,10-11,14H2,1-4H3,(H,26,28)
• InChIKey: OAKPEVAZUNLVHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(2-methoxyethyl)-1H-indol-4-yl]acetamide
• IUPAC传统名: 2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[1-(2-methoxyethyl)indol-4-yl]acetamide

登记号

• PubChem SID: 164281572
• PubChem CID: 71753441

理论计算性质

• Acid pKa: 10.86085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9970517
• LogD (pH = 7.4): 2.9969034
• Log P: 2.9970536
• 摩尔折射率: 124.6845 cm^3
• 极化性: 48.390163 Å^3
• 极化表面积: 88.02 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