2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 538996
• 分子式: C20H17N3O2S
• 平均质量: 363.43288
• 单一同位素质量: 363.1041478
• SMILES: C1(=O)NC(c2c1cccc2)CC(=O)NCc1sc(nc1)c1ccccc1
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C20H17N3O2S/c24-18(10-17-15-8-4-5-9-16(15)19(25)23-17)21-11-14-12-22-20(26-14)13-6-2-1-3-7-13/h1-9,12,17H,10-11H2,(H,21,24)(H,23,25)
• InChIKey: GBSCSYBPCBXKGV-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-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide
• 别名: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.186262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5305333
• LogD (pH = 7.4): 2.5307586
• Log P: 2.5307617
• 摩尔折射率: 110.4675 cm^3
• 极化性: 38.645294 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: 2.37
• LOG S: -3.87
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5