8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase编号: 374685
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1nc(oc1)C
• Canonical SMILES: O=C1CCC2(CCN1Cc1coc(n1)C)CCCO2
• InChI: InChI=1S/C14H20N2O3/c1-11-15-12(10-18-11)9-16-7-6-14(4-2-8-19-14)5-3-13(16)17/h10H,2-9H2,1H3
• InChIKey: GWYVXLNEQRLLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC传统名: 8-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• 别名: 8-[(2-methyl-1,3-oxazol-4-yl)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): -0.08272152
• LogD (pH = 7.4): -0.082714714
• Log P: -0.08271463
• 摩尔折射率: 69.4048 cm^3
• 极化性: 26.974731 Å^3
• 极化表面积: 55.57 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: -0.05
• LOG S: -2.4
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 2