[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-oxazepan-6-yl]methanol

• ChemBase编号: 324930
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(N2CC(COCC2)CO)onc1c1ccccc1
• Canonical SMILES: OCC1COCCN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C14H17N3O3/c18-9-11-8-17(6-7-19-10-11)14-15-13(16-20-14)12-4-2-1-3-5-12/h1-5,11,18H,6-10H2
• InChIKey: BCXRFDUDFGVQER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357704
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0729609
• LogD (pH = 7.4): 2.0729623
• Log P: 2.0729623
• 摩尔折射率: 85.9113 cm^3
• 极化性: 28.50094 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.58
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3