4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine

• ChemBase编号: 360740
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: c1(nc(c(o1)C)CN1CCOCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCOCC1
• InChI: InChI=1S/C17H22N2O4/c1-12-15(11-19-6-8-22-9-7-19)18-17(23-12)14-5-4-13(20-2)10-16(14)21-3/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: NXJOQCLCJUCMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• 别名: 4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1954651
• LogD (pH = 7.4): 1.6192374
• Log P: 1.6284945
• 摩尔折射率: 97.0401 cm^3
• 极化性: 34.086674 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -0.69
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3