2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 684741
• 分子式: C18H15N3O2S2
• 平均质量: 369.4606
• 单一同位素质量: 369.06056874
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1nc(sc1)c1sccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1csc(n1)c1cccs1
• InChI: InChI=1S/C18H15N3O2S2/c22-16(8-14-12-4-1-2-5-13(12)17(23)21-14)19-9-11-10-25-18(20-11)15-6-3-7-24-15/h1-7,10,14H,8-9H2,(H,19,22)(H,21,23)
• InChIKey: FTCSGUZIUMZFSN-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-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.147157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2569156
• LogD (pH = 7.4): 2.2569418
• Log P: 2.256942
• 摩尔折射率: 107.0511 cm^3
• 极化性: 37.350906 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.49
• LOG S: -3.17
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5