2-chloro-N-{2-[(3-ethyl-1,2-oxazol-5-yl)formamido]ethyl}benzamide

• ChemBase编号: 544424
• 分子式: C15H16ClN3O3
• 平均质量: 321.75884
• 单一同位素质量: 321.08801907
• SMILES: c1(onc(c1)CC)C(=O)NCCNC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCc1noc(c1)C(=O)NCCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H16ClN3O3/c1-2-10-9-13(22-19-10)15(21)18-8-7-17-14(20)11-5-3-4-6-12(11)16/h3-6,9H,2,7-8H2,1H3,(H,17,20)(H,18,21)
• InChIKey: HEHISTFJFPBYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-[(3-ethyl-1,2-oxazol-5-yl)formamido]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{2-[(3-ethyl-1,2-oxazol-5-yl)formamido]ethyl}benzamide
• 别名: N-{2-[(2-chlorobenzoyl)amino]ethyl}-3-ethylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.4487505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6440953
• LogD (pH = 7.4): 1.6440623
• Log P: 1.6440966
• 摩尔折射率: 83.4399 cm^3
• 极化性: 30.857195 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.09
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 6