methyl 4-(5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 473335
• 分子式: C20H20ClN5O3
• 平均质量: 413.8575
• 单一同位素质量: 413.12546721
• SMILES: n1c(noc1CN1CCN(c2ncc(cc2)Cl)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C20H20ClN5O3/c1-28-20(27)15-4-2-14(3-5-15)19-23-18(29-24-19)13-25-8-10-26(11-9-25)17-7-6-16(21)12-22-17/h2-7,12H,8-11,13H2,1H3
• InChIKey: NTJUWKDTSNSPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• 别名: methyl 4-(5-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3669393
• LogD (pH = 7.4): 4.0610313
• Log P: 4.0832143
• 摩尔折射率: 121.4902 cm^3
• 极化性: 41.886242 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.14
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5