3-hydroxy-3-[3-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-oxopropyl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 186676
• 分子式: C19H16N2O5
• 平均质量: 352.34074
• 单一同位素质量: 352.10592162
• SMILES: C1(C(=O)Nc2c1cccc2)(CC(=O)CC1(C(=O)Nc2c1cccc2)O)O
• Canonical SMILES: O=C(CC1(O)C(=O)Nc2c1cccc2)CC1(O)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H16N2O5/c22-11(9-18(25)12-5-1-3-7-14(12)20-16(18)23)10-19(26)13-6-2-4-8-15(13)21-17(19)24/h1-8,25-26H,9-10H2,(H,20,23)(H,21,24)
• InChIKey: ROCVBZTWTGXHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-[3-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-2-oxopropyl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-3-[3-(3-hydroxy-2-oxo-1H-indol-3-yl)-2-oxopropyl]-1H-indol-2-one

登记号

• PubChem SID: 164242586
• PubChem CID: 299561

理论计算性质

• Acid pKa: 11.237833
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.84866184
• LogD (pH = 7.4): 0.84860057
• Log P: 0.8486626
• 摩尔折射率: 94.251 cm^3
• 极化性: 35.10198 Å^3
• 极化表面积: 115.73 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