2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole

• ChemBase编号: 676693
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(nc(c(o1)C)CN1CCCC1)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN1CCCC1)C
• InChI: InChI=1S/C18H24N2O2/c1-12-10-17(21-4)13(2)9-15(12)18-19-16(14(3)22-18)11-20-7-5-6-8-20/h9-10H,5-8,11H2,1-4H3
• InChIKey: QSRYROURAHPJKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86131054
• LogD (pH = 7.4): 2.6341
• Log P: 3.4373064
• 摩尔折射率: 99.1258 cm^3
• 极化性: 34.399044 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -3.7
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4