2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 218329
• 分子式: C23H25NO7
• 平均质量: 427.4471
• 单一同位素质量: 427.16310215
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)Cc2c(=O)oc3c(c2C)ccc(c3C)OC)cc(c1OC)OC
• InChI: InChI=1S/C23H25NO7/c1-12-15-7-8-17(27-3)13(2)21(15)31-23(26)16(12)11-20(25)24-14-9-18(28-4)22(30-6)19(10-14)29-5/h7-10H,11H2,1-6H3,(H,24,25)
• InChIKey: UWOXNMKBLZDLBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164274239
• PubChem CID: 16408300

理论计算性质

• Acid pKa: 10.950889
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9196682
• LogD (pH = 7.4): 2.9195478
• Log P: 2.9196699
• 摩尔折射率: 115.6254 cm^3
• 极化性: 43.89485 Å^3
• 极化表面积: 92.32 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