3-hydroxy-3-{2-oxo-2-[4-(propan-2-yl)phenyl]ethyl}-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 190419
• 分子式: C19H19NO3
• 平均质量: 309.35906
• 单一同位素质量: 309.13649347
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)c1ccc(cc1)C(C)C)O
• Canonical SMILES: O=C1Nc2c(C1(O)CC(=O)c1ccc(cc1)C(C)C)cccc2
• InChI: InChI=1S/C19H19NO3/c1-12(2)13-7-9-14(10-8-13)17(21)11-19(23)15-5-3-4-6-16(15)20-18(19)22/h3-10,12,23H,11H2,1-2H3,(H,20,22)
• InChIKey: RPDSJMGTMYGAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{2-oxo-2-[4-(propan-2-yl)phenyl]ethyl}-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-3-[2-(4-isopropylphenyl)-2-oxoethyl]-1H-indol-2-one

登记号

• PubChem SID: 164246329
• PubChem CID: 3145267

理论计算性质

• Acid pKa: 11.329779
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1470933
• LogD (pH = 7.4): 3.1470435
• Log P: 3.147094
• 摩尔折射率: 89.6797 cm^3
• 极化性: 33.863953 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