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

• ChemBase编号: 666547
• 分子式: C16H19FN2O3
• 平均质量: 306.3320632
• 单一同位素质量: 306.1379707
• SMILES: c1(nc(c(o1)C)CN1CCOCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)CN1CCOCC1)F
• InChI: InChI=1S/C16H19FN2O3/c1-11-15(10-19-5-7-21-8-6-19)18-16(22-11)13-9-12(20-2)3-4-14(13)17/h3-4,9H,5-8,10H2,1-2H3
• InChIKey: VMFUXQSARILDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}morpholine
• 别名: 4-{[2-(2-fluoro-5-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): 1.5169904
• LogD (pH = 7.4): 1.9203016
• Log P: 1.9288677
• 摩尔折射率: 90.7933 cm^3
• 极化性: 31.253906 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: 1.65
• LOG S: -1.83
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 4