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

• ChemBase编号: 681996
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-17-22(15-25-13-6-5-9-19(25)16-26)24-23(27-17)18-8-7-12-21(14-18)28-20-10-3-2-4-11-20/h2-4,7-8,10-12,14,19,26H,5-6,9,13,15-16H2,1H3
• InChIKey: ZTFPGSSIUBRTAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5786927
• LogD (pH = 7.4): 3.3156135
• Log P: 3.8826559
• 摩尔折射率: 119.3845 cm^3
• 极化性: 42.98889 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.04
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6