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

• ChemBase编号: 773393
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: n1c(noc1c1cnc(N2CCN(C(=O)C)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H18ClN5O2/c1-13(26)24-7-9-25(10-8-24)17-6-5-15(12-21-17)19-22-18(23-27-19)14-3-2-4-16(20)11-14/h2-6,11-12H,7-10H2,1H3
• InChIKey: ICQQAELZPYANHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4202673
• LogD (pH = 7.4): 3.4988334
• Log P: 3.4999378
• 摩尔折射率: 124.8981 cm^3
• 极化性: 39.645554 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: 1.59
• LOG S: -4.26
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3