2-[4-(2-methoxy-5-methylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

• ChemBase编号: 240962
• 分子式: C14H16N2O5
• 平均质量: 292.28724
• 单一同位素质量: 292.10592162
• SMILES: N1(C(=O)C(NC1=O)(c1c(ccc(c1)C)OC)C)CC(=O)O
• Canonical SMILES: COc1ccc(cc1C1(C)NC(=O)N(C1=O)CC(=O)O)C
• InChI: InChI=1S/C14H16N2O5/c1-8-4-5-10(21-3)9(6-8)14(2)12(19)16(7-11(17)18)13(20)15-14/h4-6H,7H2,1-3H3,(H,15,20)(H,17,18)
• InChIKey: FJKUHMMWYRHYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxy-5-methylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• IUPAC传统名: [4-(2-methoxy-5-methylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid
• 别名: 2-[4-(2-methoxy-5-methylphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetic acid

登记号

• MDL号: MFCD13635219
• PubChem SID: 164296872
• PubChem CID: 43247323

理论计算性质

• Acid pKa: 3.614854
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9046443
• LogD (pH = 7.4): -2.3615878
• Log P: 0.97638434
• 摩尔折射率: 72.603 cm^3
• 极化性: 27.974709 Å^3
• 极化表面积: 95.94 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

• 熔点: 188 - 190°C
• 疏水性(logP): 1.59

产品相关信息

• 纯度: 95%