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

• ChemBase编号: 551365
• 分子式: C21H21N5O3
• 平均质量: 391.42314
• 单一同位素质量: 391.16443956
• SMILES: n1c(noc1CCC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C21H21N5O3/c1-15-2-4-17(5-3-15)26-13-12-25(14-20(26)28)19(27)7-6-18-23-21(24-29-18)16-8-10-22-11-9-16/h2-5,8-11H,6-7,12-14H2,1H3
• InChIKey: WDEAAKXRNQSKQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306018
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7784507
• LogD (pH = 7.4): 1.7789999
• Log P: 1.779007
• 摩尔折射率: 117.4279 cm^3
• 极化性: 40.763702 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.78
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 5