N-[(2,4-dimethoxyphenyl)methyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 214632
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCc1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C26H27NO6/c1-13-9-21-24(25-23(13)14(2)16(4)32-25)15(3)19(26(29)33-21)11-22(28)27-12-17-7-8-18(30-5)10-20(17)31-6/h7-10H,11-12H2,1-6H3,(H,27,28)
• InChIKey: DMJBAYDEFWARER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164270542
• PubChem CID: 4967975

理论计算性质

• Acid pKa: 14.555999
• 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: 48.567177 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