7-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 712201
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: n1oc(c(c1C)CCCN1C(=O)CCC2(C1)COCC2)C
• Canonical SMILES: O=C1CCC2(CN1CCCc1c(C)noc1C)CCOC2
• InChI: InChI=1S/C16H24N2O3/c1-12-14(13(2)21-17-12)4-3-8-18-10-16(6-5-15(18)19)7-9-20-11-16/h3-11H2,1-2H3
• InChIKey: CJHJXLMABWHJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[3-(3,5-dimethylisoxazol-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.8736108
• Log P: 0.87361145
• 摩尔折射率: 80.5714 cm^3
• 极化性: 30.566957 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.873557

Provided by Chembridge

• Log P: 1.23
• LOG S: -3.37
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0