2-(4-methoxynaphthalen-1-yl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

• ChemBase编号: 459811
• 分子式: C19H17N3O2
• 平均质量: 319.35718
• 单一同位素质量: 319.1320768
• SMILES: c1(nc(c(o1)C)Cn1nccc1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)Cn1cccn1
• InChI: InChI=1S/C19H17N3O2/c1-13-17(12-22-11-5-10-20-22)21-19(24-13)16-8-9-18(23-2)15-7-4-3-6-14(15)16/h3-11H,12H2,1-2H3
• InChIKey: WAHRZLUSDBQVHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxynaphthalen-1-yl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 2-(4-methoxynaphthalen-1-yl)-5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazole
• 别名: 2-(4-methoxy-1-naphthyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.204956
• LogD (pH = 7.4): 3.205078
• Log P: 3.2050793
• 摩尔折射率: 112.9259 cm^3
• 极化性: 36.557037 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.76
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4