1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 398666
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)Cn1ncnc1
• Canonical SMILES: Cc1oc(nc1Cn1cncn1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H16N4O2/c1-14-18(11-23-13-20-12-21-23)22-19(24-14)15-6-5-9-17(10-15)25-16-7-3-2-4-8-16/h2-10,12-13H,11H2,1H3
• InChIKey: UEFMGJOVDMGERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1868217
• LogD (pH = 7.4): 3.1870387
• Log P: 3.1870413
• 摩尔折射率: 115.4274 cm^3
• 极化性: 35.95451 Å^3
• 极化表面积: 65.97 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: 3.96
• LOG S: -5.0
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5