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

• ChemBase编号: 217061
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC(C)C)(C)C
• Canonical SMILES: CC(NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)C
• InChI: InChI=1S/C16H21NO5/c1-9(2)17-14(20)8-21-10-5-11(18)15-12(19)7-16(3,4)22-13(15)6-10/h5-6,9,18H,7-8H2,1-4H3,(H,17,20)
• InChIKey: OIHUZQHQWSMXJX-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-(propan-2-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-isopropylacetamide

登记号

• PubChem SID: 164272971
• PubChem CID: 8016505

理论计算性质

• Acid pKa: 9.876397
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8655605
• LogD (pH = 7.4): 1.8641427
• Log P: 1.8655787
• 摩尔折射率: 80.5363 cm^3
• 极化性: 31.284588 Å^3
• 极化表面积: 84.86 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