1-(4-{5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 419818
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: n1c(noc1c1cnc(N2CCN(C(=O)C)CCC2)cc1)c1c(F)cccc1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1F
• InChI: InChI=1S/C20H20FN5O2/c1-14(27)25-9-4-10-26(12-11-25)18-8-7-15(13-22-18)20-23-19(24-28-20)16-5-2-3-6-17(16)21/h2-3,5-8,13H,4,9-12H2,1H3
• InChIKey: DKLDEMCBLSGDIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.074034
• LogD (pH = 7.4): 3.15464
• Log P: 3.1557758
• 摩尔折射率: 125.1751 cm^3
• 极化性: 39.288254 Å^3
• 极化表面积: 75.36 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: 0
• Log P: 1.57
• LOG S: -3.9
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3