N-benzyl-2-(2,5-dioxoimidazolidin-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide

• ChemBase编号: 518786
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1c(ncs1)C)Cc1ccccc1
• Canonical SMILES: O=C(N(Cc1scnc1C)Cc1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18N4O3S/c1-12-14(25-11-19-12)9-20(8-13-5-3-2-4-6-13)16(23)10-21-15(22)7-18-17(21)24/h2-6,11H,7-10H2,1H3,(H,18,24)
• InChIKey: UYTHZRLAIHHCKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.855248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.26315916
• LogD (pH = 7.4): 0.26337898
• Log P: 0.26339704
• 摩尔折射率: 92.4522 cm^3
• 极化性: 35.32067 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 0.27
• LOG S: -3.35
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6