(3S)-1,3-dimethyl-4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one

• ChemBase编号: 688780
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1c1cnc(N2[C@H](C(=O)N(CC2)C)C)cc1)c1c(C)cccc1
• Canonical SMILES: O=C1N(C)CCN([C@H]1C)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H21N5O2/c1-13-6-4-5-7-16(13)18-22-19(27-23-18)15-8-9-17(21-12-15)25-11-10-24(3)20(26)14(25)2/h4-9,12,14H,10-11H2,1-3H3/t14-/m0/s1
• InChIKey: SPKHXPAFQDHTNV-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1,3-dimethyl-4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• IUPAC传统名: (3S)-1,3-dimethyl-4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-2-one
• 别名: (3S*)-1,3-dimethyl-4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.729902
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7865613
• LogD (pH = 7.4): 3.8486931
• Log P: 3.8495486
• 摩尔折射率: 125.0383 cm^3
• 极化性: 39.527206 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: 2.82
• LOG S: -3.83
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3