2-(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 496144
• 分子式: C17H16ClN5O
• 平均质量: 341.79484
• 单一同位素质量: 341.10433784
• SMILES: c1(nc(on1)CN1CC(c2c(Cl)cccc2)CC1)c1nccnc1
• Canonical SMILES: Clc1ccccc1C1CCN(C1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C17H16ClN5O/c18-14-4-2-1-3-13(14)12-5-8-23(10-12)11-16-21-17(22-24-16)15-9-19-6-7-20-15/h1-4,6-7,9,12H,5,8,10-11H2
• InChIKey: BKADKYUKGJPPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{[3-(2-chlorophenyl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-(5-{[3-(2-chlorophenyl)-1-pyrrolidinyl]methyl}-1,2,4-oxadiazol-3-yl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72226346
• LogD (pH = 7.4): 2.3305733
• Log P: 2.6442313
• 摩尔折射率: 102.1815 cm^3
• 极化性: 35.338326 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 2.16
• LOG S: -2.49
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4