N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 212028
• 分子式: C25H23NO6
• 平均质量: 433.45322
• 单一同位素质量: 433.15253746
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cc3c(OCO3)cc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H23NO6/c1-12-15(4)31-23-14(3)24-18(8-17(12)23)13(2)19(25(28)32-24)9-22(27)26-10-16-5-6-20-21(7-16)30-11-29-20/h5-8H,9-11H2,1-4H3,(H,26,27)
• InChIKey: OFIKVIFYQCMFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267938
• PubChem CID: 4839634

理论计算性质

• Acid pKa: 14.497948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7525992
• LogD (pH = 7.4): 3.752599
• Log P: 3.7525992
• 摩尔折射率: 117.6257 cm^3
• 极化性: 45.9992 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 4
• 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