4-(dimethyl-1,2-oxazole-4-carbonyl)-1,4-oxazepan-6-ol

• ChemBase编号: 465128
• 分子式: C11H16N2O4
• 平均质量: 240.25574
• 单一同位素质量: 240.111007
• SMILES: c1(C(=O)N2CC(O)COCC2)c(onc1C)C
• Canonical SMILES: OC1COCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C11H16N2O4/c1-7-10(8(2)17-12-7)11(15)13-3-4-16-6-9(14)5-13/h9,14H,3-6H2,1-2H3
• InChIKey: LNSUPLYHAWDBLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(dimethyl-1,2-oxazole-4-carbonyl)-1,4-oxazepan-6-ol
• 别名: 4-[(3,5-dimethylisoxazol-4-yl)carbonyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.88212955
• LogD (pH = 7.4): -0.8821205
• Log P: -0.88212025
• 摩尔折射率: 61.15 cm^3
• 极化性: 22.61365 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: -1.97
• LOG S: -0.58
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 1