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

• ChemBase编号: 435386
• 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)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-17-22(16-25-13-11-19(26-2)12-14-25)24-23(27-17)18-7-6-10-21(15-18)28-20-8-4-3-5-9-20/h3-10,15,19H,11-14,16H2,1-2H3
• InChIKey: LWIPCBJMDXGGPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3420749
• LogD (pH = 7.4): 3.07398
• Log P: 3.6238108
• 摩尔折射率: 119.7555 cm^3
• 极化性: 43.062737 Å^3
• 极化表面积: 47.73 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: 0
• Log P: 3.75
• LOG S: -3.77
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 5