4-(2-methylphenoxy)-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase编号: 672075
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(noc(c1)COc1ccccc1)C(=O)N1CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccccc1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C23H24N2O4/c1-17-7-5-6-10-22(17)28-19-11-13-25(14-12-19)23(26)21-15-20(29-24-21)16-27-18-8-3-2-4-9-18/h2-10,15,19H,11-14,16H2,1H3
• InChIKey: KPBAATXAIMZDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC传统名: 4-(2-methylphenoxy)-1-[5-(phenoxymethyl)-1,2-oxazole-3-carbonyl]piperidine
• 别名: 4-(2-methylphenoxy)-1-{[5-(phenoxymethyl)-3-isoxazolyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6740696
• LogD (pH = 7.4): 3.6740696
• Log P: 3.6740696
• 摩尔折射率: 109.9785 cm^3
• 极化性: 41.784794 Å^3
• 极化表面积: 64.8 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: 3.22
• LOG S: -5.34
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6