4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 572984
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(onc(c1)C)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1noc(c1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C14H20N4O2/c1-12-8-13(20-16-12)9-17-5-3-7-19-14(10-17)11-18-6-2-4-15-18/h2,4,6,8,14H,3,5,7,9-11H2,1H3
• InChIKey: GDUFXOWFIPJANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[(3-methylisoxazol-5-yl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5899816
• LogD (pH = 7.4): 0.07138323
• Log P: 0.46136656
• 摩尔折射率: 87.1142 cm^3
• 极化性: 28.79741 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -0.97
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 4