N-[2-(dimethylsulfamoyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 838915
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCCS(=O)(=O)N(C)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23N3O4S/c1-4-14(15(20)17-9-10-24(22,23)18(2)3)19-11-12-7-5-6-8-13(12)16(19)21/h5-8,14H,4,9-11H2,1-3H3,(H,17,20)
• InChIKey: JNFIWXSIBMYPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.738338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.098764196
• LogD (pH = 7.4): -0.09876419
• Log P: -0.098764166
• 摩尔折射率: 91.3209 cm^3
• 极化性: 35.588142 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -3.04
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6