N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

• ChemBase编号: 623083
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c12n(cc(n1)CNC(=O)CC1NC(=O)c3c1cccc3)cc(s2)C
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C17H16N4O2S/c1-10-8-21-9-11(19-17(21)24-10)7-18-15(22)6-14-12-4-2-3-5-13(12)16(23)20-14/h2-5,8-9,14H,6-7H2,1H3,(H,18,22)(H,20,23)
• InChIKey: FKVUJKQGRWNKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.681783
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.238769
• LogD (pH = 7.4): 1.2617948
• Log P: 1.2620968
• 摩尔折射率: 102.3619 cm^3
• 极化性: 34.043457 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.75
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 4