2-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethan-1-ol

• ChemBase编号: 833501
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: c1(C(=O)N2C(CCO)CCCC2)noc(c1)COc1c(ccc(c1)C)C
• Canonical SMILES: OCCC1CCCCN1C(=O)c1noc(c1)COc1cc(C)ccc1C
• InChI: InChI=1S/C20H26N2O4/c1-14-6-7-15(2)19(11-14)25-13-17-12-18(21-26-17)20(24)22-9-4-3-5-16(22)8-10-23/h6-7,11-12,16,23H,3-5,8-10,13H2,1-2H3
• InChIKey: NCBPZHYJPJERST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[5-(2,5-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-2-yl}ethanol
• 别名: 2-[1-({5-[(2,5-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-2-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.923277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8152707
• LogD (pH = 7.4): 2.8152707
• Log P: 2.8152707
• 摩尔折射率: 100.0054 cm^3
• 极化性: 37.598892 Å^3
• 极化表面积: 75.8 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: 1
• Log P: 2.71
• LOG S: -4.87
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6