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

• ChemBase编号: 519019
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: c1(nc(c(o1)C)CN1C(CCOC)CCCC1)c1c(C)cccc1
• Canonical SMILES: COCCC1CCCCN1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C20H28N2O2/c1-15-8-4-5-10-18(15)20-21-19(16(2)24-20)14-22-12-7-6-9-17(22)11-13-23-3/h4-5,8,10,17H,6-7,9,11-14H2,1-3H3
• InChIKey: QZKLBYVMKOOGPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-(2-methoxyethyl)-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidine
• 别名: 2-(2-methoxyethyl)-1-{[5-methyl-2-(2-methylphenyl)-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): 0.7120165
• LogD (pH = 7.4): 2.4607966
• Log P: 3.5988762
• 摩尔折射率: 107.8015 cm^3
• 极化性: 38.18435 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.97
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5