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

• ChemBase编号: 710846
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-18-23(17-26-14-6-5-9-20(26)13-15-27)25-24(28-18)19-8-7-12-22(16-19)29-21-10-3-2-4-11-21/h2-4,7-8,10-12,16,20,27H,5-6,9,13-15,17H2,1H3
• InChIKey: LWHQXRFFXIAGDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3549161
• LogD (pH = 7.4): 3.128164
• Log P: 3.9426155
• 摩尔折射率: 124.2499 cm^3
• 极化性: 44.833103 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 4.87
• LOG S: -4.25
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 7