4-chloro-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-propanamidobenzamide

• ChemBase编号: 688289
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(c(onc1C)C)CNC(=O)c1c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)NCc1c(C)noc1C
• InChI: InChI=1S/C16H18ClN3O3/c1-4-15(21)19-14-7-11(17)5-6-12(14)16(22)18-8-13-9(2)20-23-10(13)3/h5-7H,4,8H2,1-3H3,(H,18,22)(H,19,21)
• InChIKey: HUGPCORQICOWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-propanamidobenzamide
• IUPAC传统名: 4-chloro-N-[(dimethyl-1,2-oxazol-4-yl)methyl]-2-propanamidobenzamide
• 别名: 4-chloro-N-[(3,5-dimethylisoxazol-4-yl)methyl]-2-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 12.460225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6597602
• LogD (pH = 7.4): 2.6597989
• Log P: 2.6598032
• 摩尔折射率: 90.1236 cm^3
• 极化性: 32.781937 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.33
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5