methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amine; oxalic acid

• ChemBase编号: 310301
• 分子式: C13H14N2O5
• 平均质量: 278.26066
• 单一同位素质量: 278.09027156
• SMILES: n1c(cc(o1)CNC)c1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CNCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C11H12N2O.C2H2O4/c1-12-8-10-7-11(13-14-10)9-5-3-2-4-6-9;3-1(4)2(5)6/h2-7,12H,8H2,1H3;(H,3,4)(H,5,6)
• InChIKey: AJLXGVYNLHWXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amine; oxalic acid
• IUPAC传统名: methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amine; oxalic acid
• 别名: N-methyl-1-(3-phenyl-5-isoxazolyl)methanamine oxalate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.79080427
• LogD (pH = 7.4): 0.93137246
• Log P: 1.8492168
• 摩尔折射率: 55.3897 cm^3
• 极化性: 22.50427 Å^3
• 极化表面积: 38.06 Å^2