3-hydroxy-5-methyl-3-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 190767
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: C1(C(=O)Nc2c1cc(cc2)C)(CC(=O)/C=C/c1ccccc1)O
• Canonical SMILES: O=C(CC1(O)C(=O)Nc2c1cc(C)cc2)/C=C/c1ccccc1
• InChI: InChI=1S/C19H17NO3/c1-13-7-10-17-16(11-13)19(23,18(22)20-17)12-15(21)9-8-14-5-3-2-4-6-14/h2-11,23H,12H2,1H3,(H,20,22)/b9-8+
• InChIKey: XSNAUVBEJVFEBA-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-5-methyl-3-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-5-methyl-3-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]-1H-indol-2-one

登记号

• PubChem SID: 164246677
• PubChem CID: 6295616

理论计算性质

• Acid pKa: 11.605988
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3503242
• LogD (pH = 7.4): 3.350298
• Log P: 3.3503246
• 摩尔折射率: 90.6803 cm^3
• 极化性: 33.717487 Å^3
• 极化表面积: 66.4 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