N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-5-(1,2-dithiolan-3-yl)pentanamide

• ChemBase编号: 228097
• 分子式: C16H18N2O3S2
• 平均质量: 350.45572
• 单一同位素质量: 350.07588445
• SMILES: N1C(=O)c2c(C1=O)ccc(c2)NC(=O)CCCCC1SSCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)NC2=O)CCCCC1SSCC1
• InChI: InChI=1S/C16H18N2O3S2/c19-14(4-2-1-3-11-7-8-22-23-11)17-10-5-6-12-13(9-10)16(21)18-15(12)20/h5-6,9,11H,1-4,7-8H2,(H,17,19)(H,18,20,21)
• InChIKey: HDAIXNAFVRBPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-5-(1,2-dithiolan-3-yl)pentanamide
• IUPAC传统名: N-(1,3-dioxo-2H-isoindol-5-yl)-5-(1,2-dithiolan-3-yl)pentanamide

登记号

• PubChem SID: 164284007
• PubChem CID: 71755214

理论计算性质

• Log P: 2.2682586
• 摩尔折射率: 95.9055 cm^3
• 极化性: 35.533466 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.371919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2676451
• LogD (pH = 7.4): 2.2247276

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds