ethyl 3-[(2-methylphenyl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 317573
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(C)cccc3)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)(Cc1ccccc1C)C(=O)OCC
• InChI: InChI=1S/C23H30N2O4/c1-4-9-19-14-20(24-29-19)21(26)25-13-8-12-23(16-25,22(27)28-5-2)15-18-11-7-6-10-17(18)3/h6-7,10-11,14H,4-5,8-9,12-13,15-16H2,1-3H3
• InChIKey: FBWXASPIJRNUHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[(5-propyl-3-isoxazolyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.567815
• LogD (pH = 7.4): 4.567815
• Log P: 4.567815
• 摩尔折射率: 112.2583 cm^3
• 极化性: 42.582386 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.8
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4