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

• ChemBase编号: 335476
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: n1c(noc1CNC(=O)c1c(ccc(c1)NC(=O)C)Cl)c1cc(ccc1)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCc1onc(n1)c1cccc(c1)C)Cl
• InChI: InChI=1S/C19H17ClN4O3/c1-11-4-3-5-13(8-11)18-23-17(27-24-18)10-21-19(26)15-9-14(22-12(2)25)6-7-16(15)20/h3-9H,10H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: WGWKRLBUAASDMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.872746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4485698
• LogD (pH = 7.4): 3.4485686
• Log P: 3.4485698
• 摩尔折射率: 114.7089 cm^3
• 极化性: 38.549335 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.82
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5