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

• ChemBase编号: 794787
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCN1C(=O)OCC1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(CCN2CCOC2=O)cnc1c1ccccc1
• InChI: InChI=1S/C19H19N3O4/c23-12-15-6-7-16(26-15)18-17(14-4-2-1-3-5-14)20-13-22(18)9-8-21-10-11-25-19(21)24/h1-7,13,23H,8-12H2
• InChIKey: YIGSFDKCWNRBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{5-[5-(hydroxymethyl)furan-2-yl]-4-phenylimidazol-1-yl}ethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{5-[5-(hydroxymethyl)-2-furyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.743819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5372387
• LogD (pH = 7.4): 1.5843153
• Log P: 1.5849571
• 摩尔折射率: 94.7166 cm^3
• 极化性: 38.74298 Å^3
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.18
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 6