8-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 439732
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CN1CCC2(CCC1=O)CCCO2
• InChI: InChI=1S/C15H22N2O3/c1-2-12-10-13(20-16-12)11-17-8-7-15(5-3-9-19-15)6-4-14(17)18/h10H,2-9,11H2,1H3
• InChIKey: ZLOOAPQCKPEFEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(3-ethyl-5-isoxazolyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8873065
• LogD (pH = 7.4): 0.88730985
• Log P: 0.8873099
• 摩尔折射率: 75.3148 cm^3
• 极化性: 28.807142 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.96
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3