N-butyl-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 694863
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N(Cc1cscc1)CCCC
• Canonical SMILES: CCCCN(C(=O)CN1C(=O)NC(=O)C1(C)C)Cc1cscc1
• InChI: InChI=1S/C16H23N3O3S/c1-4-5-7-18(9-12-6-8-23-11-12)13(20)10-19-15(22)17-14(21)16(19,2)3/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,17,21,22)
• InChIKey: WSNKOFHQPYEZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-butyl-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-butyl-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.144607
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7221829
• LogD (pH = 7.4): 1.7214203
• Log P: 1.7221926
• 摩尔折射率: 88.4422 cm^3
• 极化性: 34.03842 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.98
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7