N-benzyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide

• ChemBase编号: 218539
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1ccccc1)(C)C
• Canonical SMILES: O=C(NCc1ccccc1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H21NO5/c1-20(2)10-16(23)19-15(22)8-14(9-17(19)26-20)25-12-18(24)21-11-13-6-4-3-5-7-13/h3-9,22H,10-12H2,1-2H3,(H,21,24)
• InChIKey: HXOZWFLPOMTMDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamide
• IUPAC传统名: N-benzyl-2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamide

登记号

• PubChem SID: 164274449
• PubChem CID: 16408497

理论计算性质

• Acid pKa: 9.876352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8166506
• LogD (pH = 7.4): 2.8152328
• Log P: 2.8166687
• 摩尔折射率: 95.9815 cm^3
• 极化性: 37.16043 Å^3
• 极化表面积: 84.86 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