9-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 674280
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: c1(onc(c1)CC)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCc1noc(c1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C15H24N2O3/c1-2-12-10-13(20-16-12)11-17-7-5-15(6-8-17)14(18)4-3-9-19-15/h10,14,18H,2-9,11H2,1H3
• InChIKey: NCTPGIPZEOIOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3-ethyl-5-isoxazolyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4976197
• LogD (pH = 7.4): 0.21000616
• Log P: 0.69151247
• 摩尔折射率: 77.0072 cm^3
• 极化性: 29.727962 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.986284

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.18
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 3