N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 497045
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: n1c(cc(o1)CNC(=O)c1cnc(nc1)CC)c1cc(Cl)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1onc(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C17H15ClN4O2/c1-2-16-19-8-12(9-20-16)17(23)21-10-14-7-15(22-24-14)11-4-3-5-13(18)6-11/h3-9H,2,10H2,1H3,(H,21,23)
• InChIKey: HHYUATJYAQWBLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methyl}-2-ethylpyrimidine-5-carboxamide
• 别名: N-{[3-(3-chlorophenyl)-5-isoxazolyl]methyl}-2-ethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.867029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8898704
• LogD (pH = 7.4): 2.8898818
• Log P: 2.8898833
• 摩尔折射率: 91.4498 cm^3
• 极化性: 35.22684 Å^3
• 极化表面积: 80.91 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: 1
• Log P: 1.78
• LOG S: -3.22
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5