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

• ChemBase编号: 218904
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCc1nc[nH]c1)(C)C
• Canonical SMILES: O=C(COc1cc(O)c2c(c1)OC(CC2=O)(C)C)NCCc1nc[nH]c1
• InChI: InChI=1S/C18H21N3O5/c1-18(2)7-14(23)17-13(22)5-12(6-15(17)26-18)25-9-16(24)20-4-3-11-8-19-10-21-11/h5-6,8,10,22H,3-4,7,9H2,1-2H3,(H,19,21)(H,20,24)
• InChIKey: MJPPRYXISJUMMT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274814
• PubChem CID: 16408844

理论计算性质

• Acid pKa: 9.876343
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.22756536
• LogD (pH = 7.4): 0.96322054
• Log P: 1.0166835
• 摩尔折射率: 93.1135 cm^3
• 极化性: 35.87579 Å^3
• 极化表面积: 113.54 Å^2
• 可自由旋转的化学键: 6
• 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