2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide

• ChemBase编号: 374598
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCCc1sc(cc1)C
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCCc1ccc(s1)C
• InChI: InChI=1S/C12H15N3O3S/c1-8-2-3-9(19-8)4-5-13-10(16)7-15-11(17)6-14-12(15)18/h2-3H,4-7H2,1H3,(H,13,16)(H,14,18)
• InChIKey: ZISXJOIEYAHAIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(5-methylthiophen-2-yl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[2-(5-methyl-2-thienyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.965986
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24004872
• LogD (pH = 7.4): 0.2400372
• Log P: 0.24004887
• 摩尔折射率: 70.1705 cm^3
• 极化性: 26.659023 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: -0.1
• LOG S: -2.48
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5