7-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 407592
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(N2CC3(COCC3)CCC2)onc1c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C16H19N3O2/c1-2-5-13(6-3-1)14-17-15(21-18-14)19-9-4-7-16(11-19)8-10-20-12-16/h1-3,5-6H,4,7-12H2
• InChIKey: RCZIAIWEEQZEHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-oxa-7-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): 3.4938846
• LogD (pH = 7.4): 3.493886
• Log P: 3.493886
• 摩尔折射率: 91.7931 cm^3
• 极化性: 30.815012 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: 2.0
• LOG S: -4.39
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2