2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 489605
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1c1ccccc1)C1N(CC(=O)N2CCNCC2)CCC1
• Canonical SMILES: O=C(N1CCNCC1)CN1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c24-16(22-11-8-19-9-12-22)13-23-10-4-7-15(23)18-20-17(21-25-18)14-5-2-1-3-6-14/h1-3,5-6,15,19H,4,7-13H2
• InChIKey: SMJSUMNSJZBLLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9286509
• LogD (pH = 7.4): 0.8048081
• Log P: 1.4199544
• 摩尔折射率: 105.6968 cm^3
• 极化性: 36.93476 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.26
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4