2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(propan-2-yloxy)propyl]acetamide

• ChemBase编号: 212642
• 分子式: C18H23NO5
• 平均质量: 333.37892
• 单一同位素质量: 333.15762284
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NCCCOC(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)NCCCOC(C)C
• InChI: InChI=1S/C18H23NO5/c1-11(2)23-8-4-7-19-17(21)10-15-12(3)14-6-5-13(20)9-16(14)24-18(15)22/h5-6,9,11,20H,4,7-8,10H2,1-3H3,(H,19,21)
• InChIKey: RTABEWBARSEOOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[3-(propan-2-yloxy)propyl]acetamide
• IUPAC传统名: 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-isopropoxypropyl)acetamide

登记号

• PubChem SID: 164268552
• PubChem CID: 6235878

理论计算性质

• Acid pKa: 7.766806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4998386
• LogD (pH = 7.4): 1.3480915
• Log P: 1.502167
• 摩尔折射率: 90.2302 cm^3
• 极化性: 34.801437 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 7
• 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