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

• ChemBase编号: 837671
• 分子式: C15H14ClN3O
• 平均质量: 287.74416
• 单一同位素质量: 287.08253976
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C)c1c(Cl)cccc1
• Canonical SMILES: Cc1cnn(c1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C15H14ClN3O/c1-10-7-17-19(8-10)9-14-11(2)20-15(18-14)12-5-3-4-6-13(12)16/h3-8H,9H2,1-2H3
• InChIKey: GHCUTGAOUQPWMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1,3-oxazole
• IUPAC传统名: 2-(2-chlorophenyl)-5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazole
• 别名: 2-(2-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): 3.4906282
• LogD (pH = 7.4): 3.4907384
• Log P: 3.4907398
• 摩尔折射率: 99.8585 cm^3
• 极化性: 30.160355 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: 3.02
• LOG S: -3.88
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3