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

• ChemBase编号: 539015
• 分子式: C14H15ClN4O4
• 平均质量: 338.7463
• 单一同位素质量: 338.07818266
• SMILES: c1(C(=O)NCCOc2nonc2C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCOc1nonc1C)Cl
• InChI: InChI=1S/C14H15ClN4O4/c1-8-14(19-23-18-8)22-6-5-16-13(21)11-7-10(17-9(2)20)3-4-12(11)15/h3-4,7H,5-6H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: QJMJOBOQYQEMDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.218146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84803975
• LogD (pH = 7.4): 0.8480392
• Log P: 0.8480398
• 摩尔折射率: 85.5287 cm^3
• 极化性: 30.964725 Å^3
• 极化表面积: 106.35 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: 1.58
• LOG S: -3.02
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6