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

• ChemBase编号: 531808
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1sc(nc1)c1ccccc1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)NCc1cnc(s1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4O3S/c1-20-13(16(23)21(2)17(20)24)8-14(22)18-9-12-10-19-15(25-12)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,18,22)
• InChIKey: CHKOCDBZHJGOGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.155772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8810647
• LogD (pH = 7.4): 0.8812901
• Log P: 0.881293
• 摩尔折射率: 102.7944 cm^3
• 极化性: 36.05727 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: 0.22
• LOG S: -3.31
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5