2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[1-(furan-2-yl)propan-2-yl]acetamide

• ChemBase编号: 218608
• 分子式: C21H23NO6
• 平均质量: 385.41042
• 单一同位素质量: 385.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(Cc1occc1)C
• Canonical SMILES: COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC(Cc1ccco1)C
• InChI: InChI=1S/C21H23NO6/c1-12(10-14-6-5-9-27-14)22-18(23)11-16-13(2)15-7-8-17(25-3)20(26-4)19(15)28-21(16)24/h5-9,12H,10-11H2,1-4H3,(H,22,23)
• InChIKey: PILCCJJZJNRKHC-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-[1-(furan-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)-N-[1-(furan-2-yl)propan-2-yl]acetamide

登记号

• PubChem SID: 164274518
• PubChem CID: 16408561

理论计算性质

• Acid pKa: 14.406458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.965277
• LogD (pH = 7.4): 1.965277
• Log P: 1.9652771
• 摩尔折射率: 102.3871 cm^3
• 极化性: 39.492786 Å^3
• 极化表面积: 87.0 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