2-(2,5-dioxoimidazolidin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 621136
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CN1C(=O)CNC1=O)Cc1ccccn1
• InChI: InChI=1S/C17H18N4O3S/c1-12-5-6-14(25-12)10-20(9-13-4-2-3-7-18-13)16(23)11-21-15(22)8-19-17(21)24/h2-7H,8-11H2,1H3,(H,19,24)
• InChIKey: KWWBFSKWRJNBFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.767793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.74566525
• LogD (pH = 7.4): 0.76309055
• Log P: 0.7633363
• 摩尔折射率: 92.1353 cm^3
• 极化性: 35.302715 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: 0.23
• LOG S: -2.02
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6