5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine

• ChemBase编号: 790773
• 分子式: C17H12ClN5O2
• 平均质量: 353.76248
• 单一同位素质量: 353.06795233
• SMILES: n1c(noc1c1cnc(NCc2nocc2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1noc(n1)c1ccc(nc1)NCc1nocc1
• InChI: InChI=1S/C17H12ClN5O2/c18-13-3-1-2-11(8-13)16-21-17(25-23-16)12-4-5-15(19-9-12)20-10-14-6-7-24-22-14/h1-9H,10H2,(H,19,20)
• InChIKey: YAONYEKWBSBSJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,2-oxazol-3-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-isoxazolylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.184793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9526272
• LogD (pH = 7.4): 4.060315
• Log P: 4.0618863
• 摩尔折射率: 115.8744 cm^3
• 极化性: 35.543243 Å^3
• 极化表面积: 89.87 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: 1
• Log P: 2.99
• LOG S: -5.41
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5