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

• ChemBase编号: 456794
• 分子式: C17H21ClN2O
• 平均质量: 304.81444
• 单一同位素质量: 304.13424098
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1C(C)CCCC1
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN1CCCCC1C
• InChI: InChI=1S/C17H21ClN2O/c1-12-5-3-4-10-20(12)11-16-13(2)21-17(19-16)14-6-8-15(18)9-7-14/h6-9,12H,3-5,10-11H2,1-2H3
• InChIKey: QKIMNFRQKCNNCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3535211
• LogD (pH = 7.4): 3.1270096
• Log P: 4.0333233
• 摩尔折射率: 96.4048 cm^3
• 极化性: 33.898994 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: 4.41
• LOG S: -3.83
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3