9-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 570042
• 分子式: C14H20N2O4
• 平均质量: 280.3196
• 单一同位素质量: 280.14230713
• SMILES: c1(noc(c1)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C14H20N2O4/c1-10-9-11(15-20-10)13(18)16-6-4-14(5-7-16)12(17)3-2-8-19-14/h9,12,17H,2-8H2,1H3
• InChIKey: PSQPYVXIXBNQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(5-methyl-1,2-oxazole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(5-methylisoxazol-3-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11838739
• LogD (pH = 7.4): -0.11838749
• Log P: -0.11838738
• 摩尔折射率: 73.0181 cm^3
• 极化性: 27.450975 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.65
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 1