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

• ChemBase编号: 314458
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCOCC1
• Canonical SMILES: Cc1cccc(c1)c1nc(c(o1)C)CN1CCOCC1
• InChI: InChI=1S/C16H20N2O2/c1-12-4-3-5-14(10-12)16-17-15(13(2)20-16)11-18-6-8-19-9-7-18/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: YSPUDJBOBJDHIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9531065
• LogD (pH = 7.4): 2.4454246
• Log P: 2.4572585
• 摩尔折射率: 89.1549 cm^3
• 极化性: 30.80782 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.72
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3