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

• ChemBase编号: 537639
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCCc1nc(sc1)C(C)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C15H22N4O3S/c1-9(2)13-17-10(8-23-13)5-6-16-12(20)7-11-14(21)19(4)15(22)18(11)3/h8-9,11H,5-7H2,1-4H3,(H,16,20)
• InChIKey: RYUUMYJBYRVOSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4079699
• LogD (pH = 7.4): 0.4091398
• Log P: 0.40915483
• 摩尔折射率: 85.728 cm^3
• 极化性: 33.130394 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.42
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6