(3-phenyl-1,2-oxazol-5-yl)methanamine; oxalic acid

• ChemBase编号: 310300
• 分子式: C12H12N2O5
• 平均质量: 264.23408
• 单一同位素质量: 264.07462149
• SMILES: n1c(cc(o1)CN)c1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NCc1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H10N2O.C2H2O4/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8;3-1(4)2(5)6/h1-6H,7,11H2;(H,3,4)(H,5,6)
• InChIKey: IOEDYUDBNPSPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.74446595
• LogD (pH = 7.4): 0.92713565
• Log P: 1.4166365
• 摩尔折射率: 50.6151 cm^3
• 极化性: 20.657572 Å^3
• 极化表面积: 52.05 Å^2