2-(3-chlorophenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole

• ChemBase编号: 619795
• 分子式: C15H14ClN3O
• 平均质量: 287.74416
• 单一同位素质量: 287.08253976
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1ncc(c1)C
• Canonical SMILES: Cc1cnn(c1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C15H14ClN3O/c1-10-7-17-19(8-10)9-14-11(2)20-15(18-14)12-4-3-5-13(16)6-12/h3-8H,9H2,1-2H3
• InChIKey: SVKGHHXGNAXOAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.490627
• LogD (pH = 7.4): 3.4907384
• Log P: 3.4907398
• 摩尔折射率: 99.8585 cm^3
• 极化性: 30.142776 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: 3.64
• LOG S: -4.41
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3