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

• ChemBase编号: 216506
• 分子式: C23H27NO5
• 平均质量: 397.46418
• 单一同位素质量: 397.18892297
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC(CCc1ccccc1)C)(C)C
• Canonical SMILES: CC(NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C23H27NO5/c1-15(9-10-16-7-5-4-6-8-16)24-21(27)14-28-17-11-18(25)22-19(26)13-23(2,3)29-20(22)12-17/h4-8,11-12,15,25H,9-10,13-14H2,1-3H3,(H,24,27)
• InChIKey: YEGSWDGAULXLSV-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-(4-phenylbutan-2-yl)acetamide
• IUPAC传统名: 2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]-N-(4-phenylbutan-2-yl)acetamide

登记号

• PubChem SID: 164272416
• PubChem CID: 16406815

理论计算性质

• Acid pKa: 9.876401
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9664557
• LogD (pH = 7.4): 3.9650378
• Log P: 3.9664738
• 摩尔折射率: 109.7563 cm^3
• 极化性: 42.676285 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