3-ethyl-5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 336035
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c(onc1CC)C)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: CCc1noc(c1C(=O)NCCN1CCCC(C1)c1ccccc1)C
• InChI: InChI=1S/C20H27N3O2/c1-3-18-19(15(2)25-22-18)20(24)21-11-13-23-12-7-10-17(14-23)16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-14H2,1-2H3,(H,21,24)
• InChIKey: QZEOQNLQLRZULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3-ethyl-5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide
• 别名: 3-ethyl-5-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.304811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39193347
• LogD (pH = 7.4): 2.149876
• Log P: 2.8113623
• 摩尔折射率: 100.5709 cm^3
• 极化性: 37.72083 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.74
• LOG S: -4.03
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6