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

• ChemBase编号: 500068
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)Cn1cnc(n1)C
• InChI: InChI=1S/C19H18N4O2/c1-12-17(10-23-11-20-13(2)22-23)21-19(25-12)16-8-9-18(24-3)15-7-5-4-6-14(15)16/h4-9,11H,10H2,1-3H3
• InChIKey: CXUFAFVBGHJKDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-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): 3.0528476
• LogD (pH = 7.4): 3.0530365
• Log P: 3.0530388
• 摩尔折射率: 116.7244 cm^3
• 极化性: 37.42063 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.34
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4