N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide

• ChemBase编号: 225944
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC)CCC(=O)NCCn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)NCCn1ccc2c1ccc(c2)OC)C
• InChI: InChI=1S/C25H26N2O5/c1-16-12-25(29)32-23-15-22(31-3)18(14-20(16)23)4-7-24(28)26-9-11-27-10-8-17-13-19(30-2)5-6-21(17)27/h5-6,8,10,12-15H,4,7,9,11H2,1-3H3,(H,26,28)
• InChIKey: KAVYOLIUVIQGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-1-yl)ethyl]-3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamide
• IUPAC传统名: 3-(7-methoxy-4-methyl-2-oxochromen-6-yl)-N-[2-(5-methoxyindol-1-yl)ethyl]propanamide

登记号

• PubChem SID: 164281854
• PubChem CID: 71691942

理论计算性质

• Acid pKa: 15.331416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.390621
• LogD (pH = 7.4): 3.390621
• Log P: 3.390621
• 摩尔折射率: 121.4567 cm^3
• 极化性: 47.78009 Å^3
• 极化表面积: 78.79 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