N,1-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazolidine-4-carboxamide

• ChemBase编号: 478475
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: C1(NC(=O)N(C1)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C1CN(C(=O)N1)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N4O2S/c1-19(15(21)13-9-20(2)16(22)18-13)8-12-10-23-14(17-12)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,18,22)
• InChIKey: MSWMRQCOVNUOEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazolidine-4-carboxamide
• IUPAC传统名: N,1-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]imidazolidine-4-carboxamide
• 别名: N,1-dimethyl-2-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4-imidazolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.188709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9554187
• LogD (pH = 7.4): 0.95552456
• Log P: 0.95552653
• 摩尔折射率: 97.7096 cm^3
• 极化性: 34.112965 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.9
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4