2-{4-methyl-2,5-dioxo-4-[4-(propan-2-yl)phenyl]imidazolidin-1-yl}acetic acid

• ChemBase编号: 242449
• 分子式: C15H18N2O4
• 平均质量: 290.31442
• 单一同位素质量: 290.12665707
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(cc1)C(C)C)C)CC(=O)O
• Canonical SMILES: CC(c1ccc(cc1)C1(C)NC(=O)N(C1=O)CC(=O)O)C
• InChI: InChI=1S/C15H18N2O4/c1-9(2)10-4-6-11(7-5-10)15(3)13(20)17(8-12(18)19)14(21)16-15/h4-7,9H,8H2,1-3H3,(H,16,21)(H,18,19)
• InChIKey: OHXFUDFZXLDGAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-2,5-dioxo-4-[4-(propan-2-yl)phenyl]imidazolidin-1-yl}acetic acid
• IUPAC传统名: [4-(4-isopropylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• 别名: 2-{4-methyl-2,5-dioxo-4-[4-(propan-2-yl)phenyl]imidazolidin-1-yl}acetic acid

登记号

• MDL号: MFCD09050797
• PubChem SID: 164298359
• PubChem CID: 16778313

理论计算性质

• Acid pKa: 3.6077888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.022201262
• LogD (pH = 7.4): -1.4747417
• Log P: 1.8656434
• 摩尔折射率: 75.2894 cm^3
• 极化性: 29.077272 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.599

产品相关信息

• 纯度: 95%