4-chloro-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline

• ChemBase编号: 331124
• 分子式: C14H11ClN4O
• 平均质量: 286.71634
• 单一同位素质量: 286.06213867
• SMILES: n1c(noc1CNc1ccc(Cl)cc1)c1cnccc1
• Canonical SMILES: Clc1ccc(cc1)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C14H11ClN4O/c15-11-3-5-12(6-4-11)17-9-13-18-14(19-20-13)10-2-1-7-16-8-10/h1-8,17H,9H2
• InChIKey: AXMADPDUBSCIKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline
• IUPAC传统名: 4-chloro-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}aniline
• 别名: (4-chlorophenyl){[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 17.342669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9222958
• LogD (pH = 7.4): 2.9281611
• Log P: 2.9282365
• 摩尔折射率: 88.8665 cm^3
• 极化性: 29.25959 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.13
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4