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

• ChemBase编号: 530460
• 分子式: C18H16ClN5O2
• 平均质量: 369.80494
• 单一同位素质量: 369.09925246
• SMILES: n1c(noc1c1cnc(N2CC(=O)N(CC2)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C18H16ClN5O2/c1-23-7-8-24(11-16(23)25)15-6-5-13(10-20-15)18-21-17(22-26-18)12-3-2-4-14(19)9-12/h2-6,9-10H,7-8,11H2,1H3
• InChIKey: UOXAKNHLLXPWSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.545815
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3220546
• LogD (pH = 7.4): 3.3885138
• Log P: 3.3894339
• 摩尔折射率: 120.308 cm^3
• 极化性: 37.80871 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: 3.04
• LOG S: -3.79
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3