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

• ChemBase编号: 332948
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)NC(=O)C1(C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-18(2)16(24)20-17(25)22(18)10-14(23)21(3)9-13-11-26-15(19-13)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,20,24,25)
• InChIKey: NRSGIZVHUAIEIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.382769
• LogD (pH = 7.4): 1.3821129
• Log P: 1.3828866
• 摩尔折射率: 107.2506 cm^3
• 极化性: 37.888603 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: 1.95
• LOG S: -3.58
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5