4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]benzamide

• ChemBase编号: 408416
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(C(c2sccc2)C)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N(C(c1cccs1)C)C
• InChI: InChI=1S/C17H17N3O3S/c1-11(14-4-3-9-24-14)19(2)16(22)12-5-7-13(8-6-12)20-10-15(21)18-17(20)23/h3-9,11H,10H2,1-2H3,(H,18,21,23)
• InChIKey: WNSFCKJUUIHAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(thiophen-2-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-methyl-N-[1-(2-thienyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064492
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7832189
• LogD (pH = 7.4): 1.77414
• Log P: 1.783336
• 摩尔折射率: 90.5135 cm^3
• 极化性: 34.18704 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: 0.62
• LOG S: -2.23
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4