1-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine

• ChemBase编号: 712142
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(Oc4ccccc4)cc3)CCC2)noc(c1)CC
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C24H24N2O4/c1-2-19-15-22(25-30-19)24(28)26-14-6-7-18(16-26)23(27)17-10-12-21(13-11-17)29-20-8-4-3-5-9-20/h3-5,8-13,15,18H,2,6-7,14,16H2,1H3
• InChIKey: MSWUINBKCVSHBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,2-oxazole-3-carbonyl)-3-(4-phenoxybenzoyl)piperidine
• 别名: {1-[(5-ethyl-3-isoxazolyl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.49728
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.227262
• LogD (pH = 7.4): 4.227262
• Log P: 4.227262
• 摩尔折射率: 113.9593 cm^3
• 极化性: 43.057903 Å^3
• 极化表面积: 72.64 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: 4.35
• LOG S: -4.97
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5