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

• ChemBase编号: 358158
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N(CCc1c(ncs1)C)C)C)C
• Canonical SMILES: O=C(N(CCc1scnc1C)C)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C14H20N4O3S/c1-9-11(22-8-15-9)5-6-16(2)12(19)7-10-13(20)18(4)14(21)17(10)3/h8,10H,5-7H2,1-4H3
• InChIKey: GWQWLCVBPGAKOK-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-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.190424
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50009763
• LogD (pH = 7.4): -0.499774
• Log P: -0.4997698
• 摩尔折射率: 82.0464 cm^3
• 极化性: 31.30399 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: -1.41
• LOG S: -1.67
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5