4-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 479005
• 分子式: C16H17F3N2O4
• 平均质量: 358.3123896
• 单一同位素质量: 358.11404169
• SMILES: c1(noc(c1)CN1CC(O)COCC1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: OC1COCCN(C1)Cc1onc(c1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H17F3N2O4/c17-16(18,19)24-15-4-2-1-3-13(15)14-7-12(25-20-14)9-21-5-6-23-10-11(22)8-21/h1-4,7,11,22H,5-6,8-10H2
• InChIKey: ZALXUFIWXBAJEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-({3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl}methyl)-1,4-oxazepan-6-ol
• 别名: 4-({3-[2-(trifluoromethoxy)phenyl]isoxazol-5-yl}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.09721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0849689
• LogD (pH = 7.4): 2.5908172
• Log P: 2.814541
• 摩尔折射率: 78.7917 cm^3
• 极化性: 32.26931 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.28
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5