2-{4-[4-(carbamoylmethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl}acetic acid

• ChemBase编号: 243891
• 分子式: C14H15N3O6
• 平均质量: 321.2854
• 单一同位素质量: 321.09608522
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(OCC(=O)N)cc1)C)CC(=O)O
• Canonical SMILES: NC(=O)COc1ccc(cc1)C1(C)NC(=O)N(C1=O)CC(=O)O
• InChI: InChI=1S/C14H15N3O6/c1-14(12(21)17(6-11(19)20)13(22)16-14)8-2-4-9(5-3-8)23-7-10(15)18/h2-5H,6-7H2,1H3,(H2,15,18)(H,16,22)(H,19,20)
• InChIKey: YGHFMUMNUYJCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(carbamoylmethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl}acetic acid
• IUPAC传统名: {4-[4-(carbamoylmethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl}acetic acid
• 别名: {4-[4-(2-amino-2-oxoethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl}acetic acid

登记号

• MDL号: MFCD06373450
• PubChem SID: 164299801
• PubChem CID: 4961738

理论计算性质

• Acid pKa: 3.3649838
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9870183
• LogD (pH = 7.4): -4.277738
• Log P: -0.86599636
• 摩尔折射率: 75.4686 cm^3
• 极化性: 29.360899 Å^3
• 极化表面积: 139.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.791

产品相关信息

• 纯度: 95%