1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 444346
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(C(=O)N2CC(c3nc(no3)CCOC)CCC2)c(onc1C)C
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H22N4O4/c1-10-14(11(2)23-18-10)16(21)20-7-4-5-12(9-20)15-17-13(19-24-15)6-8-22-3/h12H,4-9H2,1-3H3
• InChIKey: LRJOHVBVOAGGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.90813226
• LogD (pH = 7.4): 0.90814143
• Log P: 0.90814155
• 摩尔折射率: 88.5892 cm^3
• 极化性: 32.146946 Å^3
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.37
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 5