2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-ol

• ChemBase编号: 544630
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N2O4/c1-17-22(16-25-11-13-27-21(15-25)10-12-26)24-23(28-17)18-6-5-9-20(14-18)29-19-7-3-2-4-8-19/h2-9,14,21,26H,10-13,15-16H2,1H3
• InChIKey: ZRYYWBUETUGXLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanol
• 别名: 2-(4-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}morpholin-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3309052
• LogD (pH = 7.4): 2.860333
• Log P: 2.873749
• 摩尔折射率: 121.1824 cm^3
• 极化性: 43.67265 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.07
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 7