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

• ChemBase编号: 196466
• 分子式: C20H17NO6
• 平均质量: 367.35208
• 单一同位素质量: 367.10558727
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H17NO6/c1-12-8-20(23)27-17-10-14(3-4-15(12)17)26-11-19(22)21-13-2-5-16-18(9-13)25-7-6-24-16/h2-5,8-10H,6-7,11H2,1H3,(H,21,22)
• InChIKey: HIKKCCVPJBHHSP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252376
• PubChem CID: 1152866

理论计算性质

• Acid pKa: 12.605491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3505006
• LogD (pH = 7.4): 2.350498
• Log P: 2.3505006
• 摩尔折射率: 97.6131 cm^3
• 极化性: 37.039066 Å^3
• 极化表面积: 83.09 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