4-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 320609
• 分子式: C14H16ClN3O3
• 平均质量: 309.74814
• 单一同位素质量: 309.08801907
• SMILES: c1(nc(on1)CN1CC(O)COCC1)c1c(Cl)cccc1
• Canonical SMILES: OC1COCCN(C1)Cc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C14H16ClN3O3/c15-12-4-2-1-3-11(12)14-16-13(21-17-14)8-18-5-6-20-9-10(19)7-18/h1-4,10,19H,5-9H2
• InChIKey: DIMZIUGCRSDSPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.99579906
• LogD (pH = 7.4): 1.8519964
• Log P: 1.8877047
• 摩尔折射率: 89.7967 cm^3
• 极化性: 30.808474 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.81
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3