2-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 433881
• 分子式: C11H13N3O3S
• 平均质量: 267.30422
• 单一同位素质量: 267.06776229
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N(Cc1cscc1)C
• InChI: InChI=1S/C11H13N3O3S/c1-13(4-8-2-3-18-7-8)10(16)6-14-5-9(15)12-11(14)17/h2-3,7H,4-6H2,1H3,(H,12,15,17)
• InChIKey: JKVFFDANRIBDQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6032692
• LogD (pH = 7.4): -0.60582906
• Log P: -0.6032365
• 摩尔折射率: 65.3614 cm^3
• 极化性: 24.910343 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.09
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4