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

• ChemBase编号: 673962
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(nc(c(o1)C)CN1CC(n2nccc2)C1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CC(C1)n1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-13-18(25-3)7-6-16(19(13)26-4)20-22-17(14(2)27-20)12-23-10-15(11-23)24-9-5-8-21-24/h5-9,15H,10-12H2,1-4H3
• InChIKey: VXZFIAFERIAWDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9575226
• LogD (pH = 7.4): 2.4657457
• Log P: 2.4782393
• 摩尔折射率: 123.7004 cm^3
• 极化性: 39.638428 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.89
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6