1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(2-methylphenyl)piperidine

• ChemBase编号: 388654
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)noc(c1)COc1c(cccc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccccc1C)c1noc(c1)COc1c(C)cccc1C
• InChI: InChI=1S/C25H28N2O3/c1-17-8-4-5-12-22(17)20-11-7-13-27(15-20)25(28)23-14-21(30-26-23)16-29-24-18(2)9-6-10-19(24)3/h4-6,8-10,12,14,20H,7,11,13,15-16H2,1-3H3
• InChIKey: OBNZSNFHYSLCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-[5-(2,6-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]-3-(2-methylphenyl)piperidine
• 别名: 1-({5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-(2-methylphenyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.397844
• LogD (pH = 7.4): 5.397844
• Log P: 5.397844
• 摩尔折射率: 118.7853 cm^3
• 极化性: 44.62757 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.99
• LOG S: -6.77
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5