5-hydroxy-2-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(propan-2-yl)benzamide

• ChemBase编号: 221366
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(C(=O)c2c(C1O)cccc2)c1c(C(=O)NC(C)C)cc(cc1)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)NC(C)C)N1C(O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H18N2O4/c1-10(2)19-16(22)14-9-11(21)7-8-15(14)20-17(23)12-5-3-4-6-13(12)18(20)24/h3-10,17,21,23H,1-2H3,(H,19,22)
• InChIKey: MQPFIVPSEIVCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(1-hydroxy-3-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-(propan-2-yl)benzamide
• IUPAC传统名: 5-hydroxy-2-(1-hydroxy-3-oxo-1H-isoindol-2-yl)-N-isopropylbenzamide

登记号

• PubChem SID: 164277276
• PubChem CID: 42648787

理论计算性质

• Acid pKa: 8.710452
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8600682
• LogD (pH = 7.4): 1.8397286
• Log P: 1.860334
• 摩尔折射率: 89.4153 cm^3
• 极化性: 33.64181 Å^3
• 极化表面积: 89.87 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