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

• ChemBase编号: 225349
• 分子式: C20H27NO6
• 平均质量: 377.43148
• 单一同位素质量: 377.18383759
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC1CC(OCC1)(C)C)(C)C
• Canonical SMILES: O=C(NC1CCOC(C1)(C)C)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C20H27NO6/c1-19(2)9-12(5-6-26-19)21-17(24)11-25-13-7-14(22)18-15(23)10-20(3,4)27-16(18)8-13/h7-8,12,22H,5-6,9-11H2,1-4H3,(H,21,24)
• InChIKey: LFPMWWOGEGYOIL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281259
• PubChem CID: 56763557

理论计算性质

• Acid pKa: 9.876399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7505153
• LogD (pH = 7.4): 1.7490975
• Log P: 1.7505335
• 摩尔折射率: 98.9014 cm^3
• 极化性: 38.62357 Å^3
• 极化表面积: 94.09 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