8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 603296
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C14H20N2O3/c1-11-10-12(15-19-11)13(17)16-7-2-4-14(6-8-16)5-3-9-18-14/h10H,2-9H2,1H3
• InChIKey: QRZIOXQWAVTPQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-[(5-methylisoxazol-3-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0293102
• LogD (pH = 7.4): 1.0293102
• Log P: 1.0293102
• 摩尔折射率: 71.7002 cm^3
• 极化性: 26.782055 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.13
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 1