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

• ChemBase编号: 224938
• 分子式: C25H26N2O6
• 平均质量: 450.48374
• 单一同位素质量: 450.17908656
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCn1ccc2c1cccc2OC
• InChI: InChI=1S/C25H26N2O6/c1-15-16-8-9-21(31-3)24(32-4)23(16)33-25(29)18(15)14-22(28)26-11-13-27-12-10-17-19(27)6-5-7-20(17)30-2/h5-10,12H,11,13-14H2,1-4H3,(H,26,28)
• InChIKey: QYSMZAGULAHSTL-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-[2-(4-methoxy-1H-indol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-methoxyindol-1-yl)ethyl]acetamide

登记号

• PubChem SID: 164280848
• PubChem CID: 52905491

理论计算性质

• Acid pKa: 14.665943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6705103
• LogD (pH = 7.4): 2.6705103
• Log P: 2.6705103
• 摩尔折射率: 122.6348 cm^3
• 极化性: 48.468285 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