N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 217698
• 分子式: C25H19NO7
• 平均质量: 445.42086
• 单一同位素质量: 445.11615195
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)Nc1cc2c(OCCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C25H19NO7/c27-18-11-17(12-23-25(18)19(28)13-21(33-23)15-4-2-1-3-5-15)32-14-24(29)26-16-6-7-20-22(10-16)31-9-8-30-20/h1-7,10-13,27H,8-9,14H2,(H,26,29)
• InChIKey: DHCIEUSCHKFCEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164273608
• PubChem CID: 16407695

理论计算性质

• Acid pKa: 8.548668
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.5811813
• LogD (pH = 7.4): 3.5520208
• Log P: 3.5815663
• 摩尔折射率: 120.7346 cm^3
• 极化性: 45.36408 Å^3
• 极化表面积: 103.32 Å^2
• 可自由旋转的化学键: 5
• 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