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

• ChemBase编号: 647564
• 分子式: C14H12ClN3O
• 平均质量: 273.71758
• 单一同位素质量: 273.0668897
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1nccc1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)Cn1cccn1
• InChI: InChI=1S/C14H12ClN3O/c1-10-13(9-18-7-3-6-16-18)17-14(19-10)11-4-2-5-12(15)8-11/h2-8H,9H2,1H3
• InChIKey: RMRCNCQCZGITTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9771953
• LogD (pH = 7.4): 2.9773169
• Log P: 2.9773185
• 摩尔折射率: 94.8173 cm^3
• 极化性: 28.380865 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.91
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3