N-(4-chloro-2-fluorophenyl)-2-({1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)acetamide

• ChemBase编号: 778647
• 分子式: C17H15ClFN5O2
• 平均质量: 375.7847032
• 单一同位素质量: 375.08983065
• SMILES: n1c(noc1C(NCC(=O)Nc1c(cc(cc1)Cl)F)C)c1ncccc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CNC(c1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H15ClFN5O2/c1-10(17-23-16(24-26-17)14-4-2-3-7-20-14)21-9-15(25)22-13-6-5-11(18)8-12(13)19/h2-8,10,21H,9H2,1H3,(H,22,25)
• InChIKey: INTUQIVOZNEUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-2-({1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)acetamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-2-({1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}amino)acetamide
• 别名: N-(4-chloro-2-fluorophenyl)-2-{[1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 11.5475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5958567
• LogD (pH = 7.4): 3.224271
• Log P: 3.2427237
• 摩尔折射率: 106.0083 cm^3
• 极化性: 36.128307 Å^3
• 极化表面积: 92.94 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: 6
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.34
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6