5-methyl-2-[3-(morpholine-4-sulfonyl)phenyl]-1,3-oxazole-4-carboxylic acid

• ChemBase编号: 246411
• 分子式: C15H16N2O6S
• 平均质量: 352.36234
• 单一同位素质量: 352.07290724
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2nc(c(o2)C)C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1nc(oc1C)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H16N2O6S/c1-10-13(15(18)19)16-14(23-10)11-3-2-4-12(9-11)24(20,21)17-5-7-22-8-6-17/h2-4,9H,5-8H2,1H3,(H,18,19)
• InChIKey: YQYSDULZCGEHFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[3-(morpholine-4-sulfonyl)phenyl]-1,3-oxazole-4-carboxylic acid
• IUPAC传统名: 5-methyl-2-[3-(morpholine-4-sulfonyl)phenyl]-1,3-oxazole-4-carboxylic acid
• 别名: 5-methyl-2-[3-(morpholin-4-ylsulfonyl)phenyl]-1,3-oxazole-4-carboxylic acid

登记号

• MDL号: MFCD06660821
• PubChem SID: 164302321
• PubChem CID: 4961940

理论计算性质

• Acid pKa: 3.7565224
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7264499
• LogD (pH = 7.4): -2.264043
• Log P: 1.0177845
• 摩尔折射率: 94.9287 cm^3
• 极化性: 33.433613 Å^3
• 极化表面积: 109.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%