2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}acetamide

• ChemBase编号: 568315
• 分子式: C17H17FN4O3S
• 平均质量: 376.4052832
• 单一同位素质量: 376.10053964
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc(cs1)c1ccc(cc1)F)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCc1scc(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H17FN4O3S/c1-21-13(16(24)22(2)17(21)25)7-14(23)19-8-15-20-12(9-26-15)10-3-5-11(18)6-4-10/h3-6,9,13H,7-8H2,1-2H3,(H,19,23)
• InChIKey: SHDSCOOPICRUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.81481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9730089
• LogD (pH = 7.4): 0.9730257
• Log P: 0.9730274
• 摩尔折射率: 92.2163 cm^3
• 极化性: 36.432632 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.37
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5