N-(2,5-dimethoxyphenyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 216858
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)OC
• InChI: InChI=1S/C23H21NO6/c1-12-11-29-20-10-21-16(8-15(12)20)13(2)17(23(26)30-21)9-22(25)24-18-7-14(27-3)5-6-19(18)28-4/h5-8,10-11H,9H2,1-4H3,(H,24,25)
• InChIKey: XBEYSLXLWAAEPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164272768
• PubChem CID: 4869288

理论计算性质

• Acid pKa: 10.872222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.394134
• LogD (pH = 7.4): 3.3939898
• Log P: 3.3941357
• 摩尔折射率: 111.5401 cm^3
• 极化性: 43.191998 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 5
• 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