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

• ChemBase编号: 190585
• 分子式: C17H15NO4
• 平均质量: 297.3053
• 单一同位素质量: 297.10010797
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)c1c(O)cccc1)O
• Canonical SMILES: Oc1ccccc1C(=O)CC1(O)c2ccccc2N(C1=O)C
• InChI: InChI=1S/C17H15NO4/c1-18-13-8-4-3-7-12(13)17(22,16(18)21)10-15(20)11-6-2-5-9-14(11)19/h2-9,19,22H,10H2,1H3
• InChIKey: HSYLWSWQNACGOH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246495
• PubChem CID: 2900029

理论计算性质

• Acid pKa: 10.069463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1125739
• LogD (pH = 7.4): 2.1116629
• Log P: 2.1125855
• 摩尔折射率: 80.5857 cm^3
• 极化性: 30.879356 Å^3
• 极化表面积: 77.84 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