N-[(3,4-dimethoxyphenyl)methyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 223877
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cc(c(cc1)OC)OC)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3C)oc(c2C)C)ccc1OC
• InChI: InChI=1S/C26H27NO6/c1-13-16(4)32-24-15(3)25-19(10-18(13)24)14(2)20(26(29)33-25)11-23(28)27-12-17-7-8-21(30-5)22(9-17)31-6/h7-10H,11-12H2,1-6H3,(H,27,28)
• InChIKey: AXXZXTQXIOZAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164279787
• PubChem CID: 4914313

理论计算性质

• Acid pKa: 14.571866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.814023
• LogD (pH = 7.4): 3.814023
• Log P: 3.8140233
• 摩尔折射率: 124.7852 cm^3
• 极化性: 48.567913 Å^3
• 极化表面积: 87.0 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