1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 452218
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2CC(c3nc(no3)c3ccccc3)CCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCC(C1)c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-3-16-21-13(2)17(26-16)20(25)24-11-7-10-15(12-24)19-22-18(23-27-19)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3
• InChIKey: ONVMAAZBMBUBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9032793
• LogD (pH = 7.4): 2.90328
• Log P: 2.90328
• 摩尔折射率: 111.2859 cm^3
• 极化性: 38.0046 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4