3-{[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one

• ChemBase编号: 719529
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nc(nn1c1ccc(cc1)OC)c1oc(cc1)C)CN1C(=O)OCC1
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1CN1CCOC1=O)c1ccc(o1)C
• InChI: InChI=1S/C18H18N4O4/c1-12-3-8-15(26-12)17-19-16(11-21-9-10-25-18(21)23)22(20-17)13-4-6-14(24-2)7-5-13/h3-8H,9-11H2,1-2H3
• InChIKey: JNPGTUPNISLQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{[2-(4-methoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methyl}-1,3-oxazolidin-2-one
• 别名: 3-{[1-(4-methoxyphenyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]methyl}-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): 2.5413308
• LogD (pH = 7.4): 2.5413313
• Log P: 2.5413313
• 摩尔折射率: 104.8042 cm^3
• 极化性: 36.51655 Å^3
• 极化表面积: 82.62 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: 6
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.25
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5