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

• ChemBase编号: 570353
• 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)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-17-22(15-25-12-6-7-18(14-25)16-26)24-23(27-17)19-8-5-11-21(13-19)28-20-9-3-2-4-10-20/h2-5,8-11,13,18,26H,6-7,12,14-16H2,1H3
• InChIKey: YRAXWKVFTDGSSP-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-3-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1267167
• LogD (pH = 7.4): 2.8741791
• Log P: 3.4828417
• 摩尔折射率: 119.7235 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: 4.38
• LOG S: -4.69
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6