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

• ChemBase编号: 512341
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1c(noc1c1cnc(N2CC(N(CC2)C)C)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCN(CC1C)c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H20ClN5O/c1-13-12-25(9-8-24(13)2)17-7-6-15(11-21-17)19-22-18(23-26-19)14-4-3-5-16(20)10-14/h3-7,10-11,13H,8-9,12H2,1-2H3
• InChIKey: NIVMPECDTKRJBW-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}-1,2-dimethylpiperazine
• IUPAC传统名: 4-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,2-dimethylpiperazine
• 别名: 4-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4514785
• LogD (pH = 7.4): 4.152406
• Log P: 4.5973554
• 摩尔折射率: 125.0457 cm^3
• 极化性: 39.94615 Å^3
• 极化表面积: 58.29 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: 3.33
• LOG S: -4.49
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3