3-[3-(1H-imidazol-1-yl)propyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 411166
• 分子式: C11H15N3O3
• 平均质量: 237.2551
• 单一同位素质量: 237.11134136
• SMILES: N1(C(=O)OC(C1=O)(C)C)CCCn1cncc1
• Canonical SMILES: O=C1OC(C(=O)N1CCCn1ccnc1)(C)C
• InChI: InChI=1S/C11H15N3O3/c1-11(2)9(15)14(10(16)17-11)6-3-5-13-7-4-12-8-13/h4,7-8H,3,5-6H2,1-2H3
• InChIKey: HOBCQCZGFFASNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-yl)propyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 3-[3-(imidazol-1-yl)propyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• 别名: 3-[3-(1H-imidazol-1-yl)propyl]-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): -0.06180283
• LogD (pH = 7.4): 0.40236804
• Log P: 0.47103298
• 摩尔折射率: 60.0061 cm^3
• 极化性: 23.198986 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.28
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4