2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 195953
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)N)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)N)occ(c2=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H19NO6/c1-2-12-7-14-18(9-17(12)28-11-20(22)23)27-10-15(21(14)24)13-3-4-16-19(8-13)26-6-5-25-16/h3-4,7-10H,2,5-6,11H2,1H3,(H2,22,23)
• InChIKey: NLOMMZFTAJIDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxo-4H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: 2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164251863
• PubChem CID: 1305711

理论计算性质

• Acid pKa: 14.967026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3220603
• LogD (pH = 7.4): 2.3220603
• Log P: 2.3220603
• 摩尔折射率: 100.7098 cm^3
• 极化性: 38.785892 Å^3
• 极化表面积: 97.08 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