N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 214145
• 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)Nc1cc3c(OCCO3)cc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H23NO6/c1-12-15(4)31-23-14(3)24-18(10-17(12)23)13(2)19(25(28)32-24)11-22(27)26-16-5-6-20-21(9-16)30-8-7-29-20/h5-6,9-10H,7-8,11H2,1-4H3,(H,26,27)
• InChIKey: AFEMWNSNTGGGCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164270055
• PubChem CID: 4869530

理论计算性质

• Acid pKa: 10.942108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.935592
• LogD (pH = 7.4): 3.935469
• Log P: 3.9355936
• 摩尔折射率: 119.762 cm^3
• 极化性: 45.993095 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 3
• 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