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

• ChemBase编号: 694026
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1ncc(c1)C
• InChI: InChI=1S/C18H21N3O3/c1-11-8-19-21(9-11)10-15-13(3)24-18(20-15)14-6-7-16(22-4)12(2)17(14)23-5/h6-9H,10H2,1-5H3
• InChIKey: CNZIGLSXLSAOGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0846624
• LogD (pH = 7.4): 3.0847726
• Log P: 3.084774
• 摩尔折射率: 113.0213 cm^3
• 极化性: 35.081955 Å^3
• 极化表面积: 62.31 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.22
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5