8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 625867
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(noc1c1ccccc1)N1CCC2(OCCC2)CC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H19N3O2/c1-2-5-13(6-3-1)14-17-15(18-21-14)19-10-8-16(9-11-19)7-4-12-20-16/h1-3,5-6H,4,7-12H2
• InChIKey: YAMYNCNXGYFYHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-(5-phenyl-1,2,4-oxadiazol-3-yl)-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7536228
• LogD (pH = 7.4): 2.753624
• Log P: 2.753624
• 摩尔折射率: 92.0564 cm^3
• 极化性: 30.816055 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.1
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2