3-({3-[3-(2-methoxyphenyl)phenyl]-1H-pyrazol-1-yl}methyl)-5-methyl-1,2-oxazole

• ChemBase编号: 710111
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: n1n(ccc1c1cc(c2c(OC)cccc2)ccc1)Cc1noc(c1)C
• Canonical SMILES: COc1ccccc1c1cccc(c1)c1ccn(n1)Cc1noc(c1)C
• InChI: InChI=1S/C21H19N3O2/c1-15-12-18(23-26-15)14-24-11-10-20(22-24)17-7-5-6-16(13-17)19-8-3-4-9-21(19)25-2/h3-13H,14H2,1-2H3
• InChIKey: GIXCXNHSAKECHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[3-(2-methoxyphenyl)phenyl]-1H-pyrazol-1-yl}methyl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-({3-[3-(2-methoxyphenyl)phenyl]pyrazol-1-yl}methyl)-5-methyl-1,2-oxazole
• 别名: 3-{[3-(2'-methoxy-3-biphenylyl)-1H-pyrazol-1-yl]methyl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.293678
• LogD (pH = 7.4): 4.293786
• Log P: 4.2937875
• 摩尔折射率: 112.0071 cm^3
• 极化性: 40.702194 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.81
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 5