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

• ChemBase编号: 542555
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(nc(c(o1)C)CN1CCOCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc(c(o1)C)CN1CCOCC1
• InChI: InChI=1S/C16H20N2O3/c1-12-14(11-18-7-9-20-10-8-18)17-16(21-12)13-5-3-4-6-15(13)19-2/h3-6H,7-11H2,1-2H3
• InChIKey: RRYUHIWAUYUSOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.341468
• LogD (pH = 7.4): 1.7765135
• Log P: 1.7861657
• 摩尔折射率: 90.5769 cm^3
• 极化性: 31.563404 Å^3
• 极化表面积: 47.73 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: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -0.93
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3