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

• ChemBase编号: 698649
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: c1(nc(c(o1)C)CN1CCCC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1CCCC1)OC
• InChI: InChI=1S/C17H22N2O3/c1-12-15(11-19-8-4-5-9-19)18-17(22-12)14-10-13(20-2)6-7-16(14)21-3/h6-7,10H,4-5,8-9,11H2,1-3H3
• InChIKey: MFVOKXSUIWWDDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-oxazole
• 别名: 2-(2,5-dimethoxyphenyl)-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): -0.23715031
• LogD (pH = 7.4): 1.5294529
• Log P: 2.2527924
• 摩尔折射率: 95.5066 cm^3
• 极化性: 33.388836 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: 2.74
• LOG S: -2.74
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5