3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-5-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 191074
• 分子式: C17H15NO4
• 平均质量: 297.3053
• 单一同位素质量: 297.10010797
• SMILES: C1(C(=O)Nc2c1cc(cc2)C)(CC(=O)c1c(O)cccc1)O
• Canonical SMILES: Cc1ccc2c(c1)C(O)(CC(=O)c1ccccc1O)C(=O)N2
• InChI: InChI=1S/C17H15NO4/c1-10-6-7-13-12(8-10)17(22,16(21)18-13)9-15(20)11-4-2-3-5-14(11)19/h2-8,19,22H,9H2,1H3,(H,18,21)
• InChIKey: LGSSSNYJVWWDRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-5-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-5-methyl-1H-indol-2-one

登记号

• PubChem SID: 164246984
• PubChem CID: 2916249

理论计算性质

• Acid pKa: 10.073996
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7619293
• LogD (pH = 7.4): 2.761028
• Log P: 2.7619407
• 摩尔折射率: 82.511 cm^3
• 极化性: 30.80417 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 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