2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 216814
• 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)Nc1c(C(C)C)cccc1C
• Canonical SMILES: COc1ccc2c(c1OC)oc(=O)c(c2C)CC(=O)Nc1c(C)cccc1C(C)C
• InChI: InChI=1S/C24H27NO5/c1-13(2)16-9-7-8-14(3)21(16)25-20(26)12-18-15(4)17-10-11-19(28-5)23(29-6)22(17)30-24(18)27/h7-11,13H,12H2,1-6H3,(H,25,26)
• InChIKey: MDSIEXUOVJFDDF-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-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-(2-isopropyl-6-methylphenyl)acetamide

登记号

• PubChem SID: 164272724
• PubChem CID: 4869469

理论计算性质

• Acid pKa: 10.936986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.48002
• LogD (pH = 7.4): 4.4798956
• Log P: 4.4800215
• 摩尔折射率: 116.8898 cm^3
• 极化性: 44.265316 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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