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

• ChemBase编号: 628685
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCOCC1
• InChI: InChI=1S/C17H22N2O3/c1-12-10-14(4-5-16(12)20-3)17-18-15(13(2)22-17)11-19-6-8-21-9-7-19/h4-5,10H,6-9,11H2,1-3H3
• InChIKey: VYIRIQLEGCTTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• 别名: 4-{[2-(4-methoxy-3-methylphenyl)-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): 1.806471
• LogD (pH = 7.4): 2.2881804
• Log P: 2.299587
• 摩尔折射率: 95.6181 cm^3
• 极化性: 33.321278 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: 2.4
• LOG S: -1.65
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 3