2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase编号: 213712
• 分子式: C24H27NO5
• 平均质量: 409.47488
• 单一同位素质量: 409.18892297
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(CCc1ccccc1)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C24H27NO5/c1-15(10-11-17-8-6-5-7-9-17)25-21(26)14-19-16(2)18-12-13-20(28-3)23(29-4)22(18)30-24(19)27/h5-9,12-13,15H,10-11,14H2,1-4H3,(H,25,26)
• InChIKey: USCSCLHCULUSJU-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-(4-phenylbutan-2-yl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

登记号

• PubChem SID: 164269622
• PubChem CID: 4868804

理论计算性质

• Acid pKa: 14.6702175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5783005
• LogD (pH = 7.4): 3.5783005
• Log P: 3.5783005
• 摩尔折射率: 114.4868 cm^3
• 极化性: 44.430096 Å^3
• 极化表面积: 73.86 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