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

• ChemBase编号: 861435
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(Cc1nc(sc1)c1ccccc1)C)C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)N(C(=O)N1C)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-20(15(23)9-14-17(24)22(3)18(25)21(14)2)10-13-11-26-16(19-13)12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3
• InChIKey: ZSCGBCXPSSTZOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1803665
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0538937
• LogD (pH = 7.4): 1.0540001
• Log P: 1.0540016
• 摩尔折射率: 107.3848 cm^3
• 极化性: 37.888603 Å^3
• 极化表面积: 73.82 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: 0
• Log P: 0.51
• LOG S: -2.35
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5