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

• ChemBase编号: 607089
• 分子式: C21H19N3O2S
• 平均质量: 377.45946
• 单一同位素质量: 377.11979786
• SMILES: C1(=O)NC(CC(=O)N(Cc2nc(cs2)c2ccccc2)C)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1scc(n1)c1ccccc1)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N3O2S/c1-24(12-19-22-18(13-27-19)14-7-3-2-4-8-14)20(25)11-17-15-9-5-6-10-16(15)21(26)23-17/h2-10,13,17H,11-12H2,1H3,(H,23,26)
• InChIKey: JZLJTCMRJKPCRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.243513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7034519
• LogD (pH = 7.4): 2.7034698
• Log P: 2.7034702
• 摩尔折射率: 104.5697 cm^3
• 极化性: 41.156208 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: 2.16
• LOG S: -3.8
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5