4-(2,4-dioxoimidazolidin-1-yl)-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)benzamide

• ChemBase编号: 592339
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c12n(cc(n1)CNC(=O)c1ccc(N3C(=O)NC(=O)C3)cc1)c(cs2)C
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1cn2c(n1)scc2C
• InChI: InChI=1S/C17H15N5O3S/c1-10-9-26-17-19-12(7-21(10)17)6-18-15(24)11-2-4-13(5-3-11)22-8-14(23)20-16(22)25/h2-5,7,9H,6,8H2,1H3,(H,18,24)(H,20,23,25)
• InChIKey: AQKQWPWDAKDYJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.310799
• LogD (pH = 7.4): 0.32178375
• Log P: 0.33124167
• 摩尔折射率: 106.39 cm^3
• 极化性: 35.318054 Å^3
• 极化表面积: 95.81 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: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.48
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 4