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

• ChemBase编号: 711613
• 分子式: C15H17ClN2O2
• 平均质量: 292.76068
• 单一同位素质量: 292.09785547
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCOCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCOCC1
• InChI: InChI=1S/C15H17ClN2O2/c1-11-14(10-18-5-7-19-8-6-18)17-15(20-11)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3
• InChIKey: FRLDZIAIOTZQRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• 别名: 4-{[2-(3-chlorophenyl)-5-methyl-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): 2.0790632
• LogD (pH = 7.4): 2.537379
• Log P: 2.5478816
• 摩尔折射率: 88.9185 cm^3
• 极化性: 30.91179 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: 2.57
• LOG S: -2.52
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3