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

• ChemBase编号: 850582
• 分子式: C14H16FN3O3
• 平均质量: 293.2935432
• 单一同位素质量: 293.11756961
• SMILES: n1c(oc(n1)CN1CC(O)COCC1)c1cc(F)ccc1
• Canonical SMILES: OC1COCCN(C1)Cc1nnc(o1)c1cccc(c1)F
• InChI: InChI=1S/C14H16FN3O3/c15-11-3-1-2-10(6-11)14-17-16-13(21-14)8-18-4-5-20-9-12(19)7-18/h1-3,6,12,19H,4-5,7-9H2
• InChIKey: NJMUIVSCIRFDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-1,4-oxazepan-6-ol
• 别名: 4-{[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-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): -0.68257505
• LogD (pH = 7.4): 0.24440563
• Log P: 0.28788555
• 摩尔折射率: 85.2083 cm^3
• 极化性: 28.608654 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: 1.12
• LOG S: -1.29
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 3