2-chloro-5-acetamido-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide

• ChemBase编号: 383874
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)N(C(c1nocc1)C)C
• Canonical SMILES: CN(C(=O)c1cc(NC(=O)C)ccc1Cl)C(c1ccon1)C
• InChI: InChI=1S/C15H16ClN3O3/c1-9(14-6-7-22-18-14)19(3)15(21)12-8-11(17-10(2)20)4-5-13(12)16/h4-9H,1-3H3,(H,17,20)
• InChIKey: OEYCNGMVKLXVJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-(1-isoxazol-3-ylethyl)-N-methylbenzamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.74
• 极化表面积: 75.44 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.008977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8522478
• LogD (pH = 7.4): 1.8522478
• Log P: 1.852248
• 摩尔折射率: 84.6239 cm^3
• 极化性: 31.11236 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4