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

• ChemBase编号: 213747
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCc1c(cc(cc1)OC)OC)C)C)C
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C25H25NO6/c1-13-8-20-23(24-22(13)14(2)12-31-24)15(3)18(25(28)32-20)10-21(27)26-11-16-6-7-17(29-4)9-19(16)30-5/h6-9,12H,10-11H2,1-5H3,(H,26,27)
• InChIKey: VOIMYUCKGSSSSQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269657
• PubChem CID: 4868861

理论计算性质

• Acid pKa: 14.533003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.614462
• LogD (pH = 7.4): 3.614462
• Log P: 3.614462
• 摩尔折射率: 119.6355 cm^3
• 极化性: 46.80484 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