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

• ChemBase编号: 448863
• 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)NCCc1nc(c(s1)C)C)C)C
• Canonical SMILES: O=C(CC1C(=O)N(C(=O)N1C)C)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C14H20N4O3S/c1-8-9(2)22-12(16-8)5-6-15-11(19)7-10-13(20)18(4)14(21)17(10)3/h10H,5-7H2,1-4H3,(H,15,19)
• InChIKey: RRQVAHPJULPCPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.182134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18967591
• LogD (pH = 7.4): -0.1885213
• Log P: -0.18850648
• 摩尔折射率: 81.5829 cm^3
• 极化性: 31.228943 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: -0.48
• LOG S: -2.47
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5