2-[5-oxo-1-phenyl-3-(propan-2-yl)-2-sulfanylideneimidazolidin-4-yl]acetic acid

• ChemBase编号: 122125
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: N1(C(=S)N(C(C1=O)CC(=O)O)C(C)C)c1ccccc1
• Canonical SMILES: OC(=O)CC1N(C(C)C)C(=S)N(C1=O)c1ccccc1
• InChI: InChI=1S/C14H16N2O3S/c1-9(2)15-11(8-12(17)18)13(19)16(14(15)20)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,17,18)
• InChIKey: ZLWLMRRQSPAOMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-oxo-1-phenyl-3-(propan-2-yl)-2-sulfanylideneimidazolidin-4-yl]acetic acid
• IUPAC传统名: (3-isopropyl-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)acetic acid
• 别名: 2-(3-isopropyl-5-oxo-1-phenyl-2-thioxoimidazolidin-4-yl)acetic acid

登记号

• PubChem SID: 162216478
• PubChem CID: 16394803

理论计算性质

• Acid pKa: 4.3968544
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1108087
• LogD (pH = 7.4): -0.6451307
• Log P: 2.245295
• 摩尔折射率: 78.3047 cm^3
• 极化性: 30.62667 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true