2-chloro-5-acetamido-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 773421
• 分子式: C18H16ClN5O3
• 平均质量: 385.80434
• 单一同位素质量: 385.09416708
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)c1c(ccc(c1)NC(=O)C)Cl)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NC(c1onc(n1)c1cccnc1)C)Cl
• InChI: InChI=1S/C18H16ClN5O3/c1-10(18-23-16(24-27-18)12-4-3-7-20-9-12)21-17(26)14-8-13(22-11(2)25)5-6-15(14)19/h3-10H,1-2H3,(H,21,26)(H,22,25)
• InChIKey: VIBYGWZRUYYMBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.985788
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2337177
• LogD (pH = 7.4): 2.2394173
• Log P: 2.2394917
• 摩尔折射率: 112.0047 cm^3
• 极化性: 37.766483 Å^3
• 极化表面积: 110.01 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: 2
• Log P: 0.53
• LOG S: -2.47
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 5