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

• ChemBase编号: 217079
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC1CCCCC1)(C)C
• Canonical SMILES: O=C(NC1CCCCC1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C19H25NO5/c1-19(2)10-15(22)18-14(21)8-13(9-16(18)25-19)24-11-17(23)20-12-6-4-3-5-7-12/h8-9,12,21H,3-7,10-11H2,1-2H3,(H,20,23)
• InChIKey: KWRCHCKKBZTRBY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272989
• PubChem CID: 8016514

理论计算性质

• Acid pKa: 9.876399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.891448
• LogD (pH = 7.4): 2.8900301
• Log P: 2.8914661
• 摩尔折射率: 92.3831 cm^3
• 极化性: 36.06657 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: Rare Derivatives of Natural Compounds