2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

• ChemBase编号: 214609
• 分子式: C24H27NO4
• 平均质量: 393.47548
• 单一同位素质量: 393.19400835
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC(CCc1ccccc1)C)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C24H27NO4/c1-15-12-20(28-4)23-17(3)19(24(27)29-21(23)13-15)14-22(26)25-16(2)10-11-18-8-6-5-7-9-18/h5-9,12-13,16H,10-11,14H2,1-4H3,(H,25,26)
• InChIKey: XVZAKPKSULXJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide
• IUPAC传统名: 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)-N-(4-phenylbutan-2-yl)acetamide

登记号

• PubChem SID: 164270519
• PubChem CID: 4967928

理论计算性质

• Acid pKa: 14.701345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.249393
• LogD (pH = 7.4): 4.249393
• Log P: 4.249393
• 摩尔折射率: 113.0648 cm^3
• 极化性: 43.67354 Å^3
• 极化表面积: 64.63 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