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

• ChemBase编号: 858822
• 分子式: C15H15N3O
• 平均质量: 253.2991
• 单一同位素质量: 253.12151212
• SMILES: c1(nc(c(o1)C)Cn1nccc1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1cccn1)c1ccccc1C
• InChI: InChI=1S/C15H15N3O/c1-11-6-3-4-7-13(11)15-17-14(12(2)19-15)10-18-9-5-8-16-18/h3-9H,10H2,1-2H3
• InChIKey: CTBMOVBZYLGANR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(2-methylphenyl)-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 5-methyl-2-(2-methylphenyl)-4-(pyrazol-1-ylmethyl)-1,3-oxazole
• 别名: 5-methyl-2-(2-methylphenyl)-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): 2.8865716
• LogD (pH = 7.4): 2.8866937
• Log P: 2.8866951
• 摩尔折射率: 95.0537 cm^3
• 极化性: 28.2753 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: 2.84
• LOG S: -3.47
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3