N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 403067
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)N(Cc1cc(SC)ccc1)C)CC
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C(N1Cc2c(C1=O)cccc2)CC)C
• InChI: InChI=1S/C21H24N2O2S/c1-4-19(23-14-16-9-5-6-11-18(16)20(23)24)21(25)22(2)13-15-8-7-10-17(12-15)26-3/h5-12,19H,4,13-14H2,1-3H3
• InChIKey: PZQTXOFLPLPLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.251874
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5848353
• LogD (pH = 7.4): 3.5848353
• Log P: 3.5848353
• 摩尔折射率: 107.574 cm^3
• 极化性: 41.001026 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6