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

• ChemBase编号: 216896
• 分子式: C20H20ClNO5
• 平均质量: 389.8295
• 单一同位素质量: 389.10300043
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCc1c(Cl)cccc1)(C)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H20ClNO5/c1-20(2)9-16(24)19-15(23)7-13(8-17(19)27-20)26-11-18(25)22-10-12-5-3-4-6-14(12)21/h3-8,23H,9-11H2,1-2H3,(H,22,25)
• InChIKey: XVDMZJYSXFKWGY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272806
• PubChem CID: 8016420

理论计算性质

• Acid pKa: 9.876095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4206953
• LogD (pH = 7.4): 3.4192767
• Log P: 3.4207134
• 摩尔折射率: 100.7863 cm^3
• 极化性: 39.065628 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