5,5-dimethyl-3-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,3-oxazolidine-2,4-dione

• ChemBase编号: 481230
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1n(ccn1)C(C)C
• Canonical SMILES: O=C1OC(C(=O)N1Cc1nccn1C(C)C)(C)C
• InChI: InChI=1S/C12H17N3O3/c1-8(2)14-6-5-13-9(14)7-15-10(16)12(3,4)18-11(15)17/h5-6,8H,7H2,1-4H3
• InChIKey: HKUGXLLGBVMAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[(1-isopropylimidazol-2-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[(1-isopropyl-1H-imidazol-2-yl)methyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6678487
• LogD (pH = 7.4): 1.165139
• Log P: 1.180375
• 摩尔折射率: 64.1587 cm^3
• 极化性: 24.947418 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.02
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3