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

• ChemBase编号: 794164
• 分子式: C16H16N4O3S2
• 平均质量: 376.45324
• 单一同位素质量: 376.06638239
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2nc(sc2)CSC)cc1
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C16H16N4O3S2/c1-24-9-14-18-11(8-25-14)6-17-15(22)10-2-4-12(5-3-10)20-7-13(21)19-16(20)23/h2-5,8H,6-7,9H2,1H3,(H,17,22)(H,19,21,23)
• InChIKey: UULTZCAJLKGTTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7069406
• LogD (pH = 7.4): 0.697911
• Log P: 0.70710754
• 摩尔折射率: 95.9152 cm^3
• 极化性: 36.417835 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.68
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6