(1-sulfanylpropan-2-ylidene)amino 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

• ChemBase编号: 81713
• 分子式: C14H14N2O3S
• 平均质量: 290.33756
• 单一同位素质量: 290.07251332
• SMILES: n1c(c2ccccc2)c(c(o1)C)C(=O)O/N=C(/CS)\C
• Canonical SMILES: SC/C(=N/OC(=O)c1c(C)onc1c1ccccc1)/C
• InChI: InChI=1S/C14H14N2O3S/c1-9(8-20)15-19-14(17)12-10(2)18-16-13(12)11-6-4-3-5-7-11/h3-7,20H,8H2,1-2H3
• InChIKey: ILSJVDAQPJBZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-sulfanylpropan-2-ylidene)amino 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• IUPAC传统名: (1-sulfanylpropan-2-ylidene)amino 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• 别名: 2-({[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]oxy}imino)propane-1-thiol

登记号

• MDL号: MFCD00178508
• PubChem SID: 162068832
• PubChem CID: 9582184

理论计算性质

• LogD (pH = 7.4): 3.1348977
• Log P: 3.1365747
• 摩尔折射率: 79.0236 cm^3
• 极化性: 30.923597 Å^3
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.779879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.136543