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

• ChemBase编号: 732132
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2nc(sc2)C(C)C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H20N4O3S/c1-11(2)16-19-13(10-26-16)8-21(3)17(24)12-4-6-14(7-5-12)22-9-15(23)20-18(22)25/h4-7,10-11H,8-9H2,1-3H3,(H,20,23,25)
• InChIKey: AFJBJGGPBOWOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5600199
• LogD (pH = 7.4): 1.5515276
• Log P: 1.5607312
• 摩尔折射率: 97.5331 cm^3
• 极化性: 36.930107 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: 0.36
• LOG S: -2.22
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5