N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

• ChemBase编号: 732096
• 分子式: C17H19N3O2S
• 平均质量: 329.41666
• 单一同位素质量: 329.11979786
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1nc(sc1)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C17H19N3O2S/c1-3-15(16(21)18-8-13-10-23-11(2)19-13)20-9-12-6-4-5-7-14(12)17(20)22/h4-7,10,15H,3,8-9H2,1-2H3,(H,18,21)
• InChIKey: CQGYNDXDMWHFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
• IUPAC传统名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.1510935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5952771
• LogD (pH = 7.4): 1.5962583
• Log P: 1.5962715
• 摩尔折射率: 89.0453 cm^3
• 极化性: 33.8397 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.29
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5