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

• ChemBase编号: 696811
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(nc(c(o1)C)COc1ccc(n2ncnc2)cc1)c1c(ccs1)C
• Canonical SMILES: Cc1oc(nc1COc1ccc(cc1)n1cncn1)c1sccc1C
• InChI: InChI=1S/C18H16N4O2S/c1-12-7-8-25-17(12)18-21-16(13(2)24-18)9-23-15-5-3-14(4-6-15)22-11-19-10-20-22/h3-8,10-11H,9H2,1-2H3
• InChIKey: RLLWJSGMKCNYEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4775124
• LogD (pH = 7.4): 3.4776096
• Log P: 3.4776108
• 摩尔折射率: 107.0392 cm^3
• 极化性: 37.08057 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: 3.56
• LOG S: -4.81
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5