2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

• ChemBase编号: 217180
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N2O5/c1-14(11-16-13-26-20-8-6-5-7-18(16)20)27-22(28)12-19-15(2)17-9-10-21(30-3)24(31-4)23(17)32-25(19)29/h5-10,13-14,26H,11-12H2,1-4H3,(H,27,28)
• InChIKey: OLPJOVXNACHFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[1-(1H-indol-3-yl)propan-2-yl]acetamide

登记号

• PubChem SID: 164273090
• PubChem CID: 16407288

理论计算性质

• Acid pKa: 14.6656885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2324939
• LogD (pH = 7.4): 3.2324939
• Log P: 3.2324939
• 摩尔折射率: 120.9723 cm^3
• 极化性: 47.785778 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