3-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 658618
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(c2n(ccn2)CCN2C(=O)OCC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCN1CCOC1=O
• InChI: InChI=1S/C12H15N5O2/c1-9-10(15-8-14-9)11-13-2-3-16(11)4-5-17-6-7-19-12(17)18/h2-3,8H,4-7H2,1H3,(H,14,15)
• InChIKey: DAPXSBCLSYERDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.190289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.83942133
• LogD (pH = 7.4): -0.28462115
• Log P: -0.27057156
• 摩尔折射率: 78.3798 cm^3
• 极化性: 26.402956 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.22
• LOG S: -2.6
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4