1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidine

• ChemBase编号: 844342
• 分子式: C17H21ClN2O
• 平均质量: 304.81444
• 单一同位素质量: 304.13424098
• SMILES: c1(nc(c(o1)C)CN1CC(CCC1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CCCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O/c1-12-6-5-9-20(10-12)11-16-13(2)21-17(19-16)14-7-3-4-8-15(14)18/h3-4,7-8,12H,5-6,9-11H2,1-2H3
• InChIKey: PWDPVZYVAJIEIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2970141
• LogD (pH = 7.4): 3.0703416
• Log P: 3.9817212
• 摩尔折射率: 96.4576 cm^3
• 极化性: 33.915268 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.16
• LOG S: -3.58
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3