3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 311463
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: C1(C(=O)Nc2c1cccc2)(C1OC(CCC1=O)(C)C)O
• Canonical SMILES: O=C1CCC(OC1C1(O)C(=O)Nc2c1cccc2)(C)C
• InChI: InChI=1S/C15H17NO4/c1-14(2)8-7-11(17)12(20-14)15(19)9-5-3-4-6-10(9)16-13(15)18/h3-6,12,19H,7-8H2,1-2H3,(H,16,18)
• InChIKey: QXTJREVNZXWUPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-(6,6-dimethyl-3-oxooxan-2-yl)-3-hydroxy-1H-indol-2-one
• 别名: 3-(6,6-dimethyl-3-oxotetrahydro-2H-pyran-2-yl)-3-hydroxy-1,3-dihydro-2H-indol-2-one

登记号

• CAS号: 361179-31-9
• MDL号: MFCD01988588

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3295918
• LogD (pH = 7.4): 1.329424
• Log P: 1.3295939
• 摩尔折射率: 73.2646 cm^3
• 极化性: 28.053741 Å^3
• 极化表面积: 75.63 Å^2