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

• ChemBase编号: 601452
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: c1(nc(c(o1)C)CN1C(CC)CCCC1)c1c(C)cccc1
• Canonical SMILES: CCC1CCCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C19H26N2O/c1-4-16-10-7-8-12-21(16)13-18-15(3)22-19(20-18)17-11-6-5-9-14(17)2/h5-6,9,11,16H,4,7-8,10,12-13H2,1-3H3
• InChIKey: SQECJRKEOAANAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5215195
• LogD (pH = 7.4): 3.2557657
• Log P: 4.4652224
• 摩尔折射率: 101.1652 cm^3
• 极化性: 35.67196 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4
• 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: -3.45
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3