2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

• ChemBase编号: 624413
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(nc(c(o1)C)CN1CCCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1CCCC1
• InChI: InChI=1S/C18H24N2O3/c1-12-16(21-3)8-7-14(17(12)22-4)18-19-15(13(2)23-18)11-20-9-5-6-10-20/h7-8H,5-6,9-11H2,1-4H3
• InChIKey: FHXQGGUUKUTXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• 别名: 2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.253799
• LogD (pH = 7.4): 2.022489
• Log P: 2.7662137
• 摩尔折射率: 100.5478 cm^3
• 极化性: 35.152447 Å^3
• 极化表面积: 47.73 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: 3.03
• LOG S: -3.09
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5