3-{3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}-1,3-oxazolidin-2-one

• ChemBase编号: 730498
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: n1(c(ncc1)c1ccncc1)c1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C1OCCN1c1cccc(c1)n1ccnc1c1ccncc1
• InChI: InChI=1S/C17H14N4O2/c22-17-21(10-11-23-17)15-3-1-2-14(12-15)20-9-8-19-16(20)13-4-6-18-7-5-13/h1-9,12H,10-11H2
• InChIKey: DHLPYZIQAHUKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(pyridin-4-yl)-1H-imidazol-1-yl]phenyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{3-[2-(pyridin-4-yl)imidazol-1-yl]phenyl}-1,3-oxazolidin-2-one
• 别名: 3-[3-(2-pyridin-4-yl-1H-imidazol-1-yl)phenyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6899713
• LogD (pH = 7.4): 2.0838084
• Log P: 2.0930507
• 摩尔折射率: 104.5846 cm^3
• 极化性: 33.463108 Å^3
• 极化表面积: 60.25 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: 2.82
• LOG S: -3.84
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3