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

• ChemBase编号: 213703
• 分子式: C23H25NO5
• 平均质量: 395.4483
• 单一同位素质量: 395.17327291
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCCc1ccccc1
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C23H25NO5/c1-15-17-11-12-19(27-2)22(28-3)21(17)29-23(26)18(15)14-20(25)24-13-7-10-16-8-5-4-6-9-16/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H,24,25)
• InChIKey: XMKWHLTURVFTQM-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-(3-phenylpropyl)acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(3-phenylpropyl)acetamide

登记号

• PubChem SID: 164269613
• PubChem CID: 4868795

理论计算性质

• Acid pKa: 14.709707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1617255
• LogD (pH = 7.4): 3.1617255
• Log P: 3.1617255
• 摩尔折射率: 110.068 cm^3
• 极化性: 42.59006 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