2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetic acid

• ChemBase编号: 244096
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)CCc1ccccc1
• InChI: InChI=1S/C14H16N2O4/c1-14(8-7-10-5-3-2-4-6-10)12(19)16(9-11(17)18)13(20)15-14/h2-6H,7-9H2,1H3,(H,15,20)(H,17,18)
• InChIKey: FTBZCZWMXKUMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetic acid
• IUPAC传统名: [4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetic acid
• 别名: [4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetic acid

登记号

• MDL号: MFCD06382018
• PubChem SID: 164300006
• PubChem CID: 4961760

理论计算性质

• Acid pKa: 3.724953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4208347
• LogD (pH = 7.4): -1.9414097
• Log P: 1.3538641
• 摩尔折射率: 70.4546 cm^3
• 极化性: 27.327482 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.503

产品相关信息

• 纯度: 95%