1-(4-fluorophenyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 369922
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c(noc1CN1CCN(c2ccc(cc2)F)CCC1)c1ncccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20FN5O/c20-15-5-7-16(8-6-15)25-11-3-10-24(12-13-25)14-18-22-19(23-26-18)17-4-1-2-9-21-17/h1-2,4-9H,3,10-14H2
• InChIKey: JSPDDAUFNWZVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• 别名: 1-(4-fluorophenyl)-4-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6005965
• LogD (pH = 7.4): 3.1702988
• Log P: 3.444321
• 摩尔折射率: 109.0564 cm^3
• 极化性: 37.071404 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.94
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4