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

• ChemBase编号: 825288
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CCC1NC(=O)NC1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O3S/c1-21(14(22)8-7-13-15(23)20-17(24)19-13)9-12-10-25-16(18-12)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H2,19,20,23,24)
• InChIKey: OWVWRPWNWSYLET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.636378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8951714
• LogD (pH = 7.4): 0.89282525
• Log P: 0.89531064
• 摩尔折射率: 102.3464 cm^3
• 极化性: 36.055466 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: 0.69
• LOG S: -2.4
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6