8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 736885
• 分子式: C12H16N2O4
• 平均质量: 252.26644
• 单一同位素质量: 252.111007
• SMILES: C1(=O)OC2(CCN(Cc3onc(c3)C)CC2)CO1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C12H16N2O4/c1-9-6-10(18-13-9)7-14-4-2-12(3-5-14)8-16-11(15)17-12/h6H,2-5,7-8H2,1H3
• InChIKey: DLZBVVPGUPIDDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[(3-methylisoxazol-5-yl)methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8801724
• LogD (pH = 7.4): -0.13550033
• Log P: 0.46127918
• 摩尔折射率: 62.9317 cm^3
• 极化性: 24.428078 Å^3
• 极化表面积: 64.8 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: 6
• 质子供体: 0
• Log P: -0.19
• LOG S: 0.13
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2