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

• ChemBase编号: 483074
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C12H17N3O4/c1-12(2)10(16)15(11(17)19-12)7-9-6-13-8-14(9)4-5-18-3/h6,8H,4-5,7H2,1-3H3
• InChIKey: XUXVPUSHAKSQMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.26351044
• LogD (pH = 7.4): 0.17591725
• Log P: 0.20685111
• 摩尔折射率: 66.5853 cm^3
• 极化性: 25.68903 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.04
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5