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

• ChemBase编号: 462780
• 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(sc2)c2ccccc2)C)c2c1cccc2
• Canonical SMILES: O=C(N(Cc1csc(n1)c1ccccc1)C)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H19N3O2S/c1-24(12-15-13-27-21(22-15)14-7-3-2-4-8-14)19(25)11-18-16-9-5-6-10-17(16)20(26)23-18/h2-10,13,18H,11-12H2,1H3,(H,23,26)
• InChIKey: UPJMBTBAVAAZOL-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-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.2440195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7033622
• LogD (pH = 7.4): 2.7034688
• Log P: 2.7034702
• 摩尔折射率: 115.0579 cm^3
• 极化性: 40.48379 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: 2.17
• LOG S: -3.81
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5