2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide

• ChemBase编号: 685238
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCCSc1ncccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCSc1ccccn1
• InChI: InChI=1S/C17H17N3O2S/c21-15(18-9-10-23-16-7-3-4-8-19-16)11-14-12-5-1-2-6-13(12)17(22)20-14/h1-8,14H,9-11H2,(H,18,21)(H,20,22)
• InChIKey: UUQCKFHYWCJDFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyridin-2-ylthio)ethyl]acetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 1.5337526
• LogD (pH = 7.4): 1.5372785
• Log P: 1.5373237
• 摩尔折射率: 90.9685 cm^3
• 极化性: 34.60371 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.195041
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 0.57
• LOG S: -2.07
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3