4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-oxazepan-6-ol

• ChemBase编号: 710905
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1c(noc1c1ccccc1)N1CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C13H15N3O3/c17-11-8-16(6-7-18-9-11)13-14-12(19-15-13)10-4-2-1-3-5-10/h1-5,11,17H,6-9H2
• InChIKey: FUHLHHADQYBAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-oxazepan-6-ol
• 别名: 4-(5-phenyl-1,2,4-oxadiazol-3-yl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6140351
• LogD (pH = 7.4): 1.6140362
• Log P: 1.6140363
• 摩尔折射率: 81.1873 cm^3
• 极化性: 26.667566 Å^3
• 极化表面积: 71.62 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -1.38
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 2