2-[6-(acetyloxy)-4-oxo-4H-chromen-3-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 72307
• 分子式: C17H17NO6S
• 平均质量: 363.38498
• 单一同位素质量: 363.07765827
• SMILES: c1(=O)c(coc2c1cc(cc2)OC(=O)C)C1NC(C(S1)(C)C)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(=O)c(co2)C1NC(C(S1)(C)C)C(=O)O
• InChI: InChI=1S/C17H17NO6S/c1-8(19)24-9-4-5-12-10(6-9)13(20)11(7-23-12)15-18-14(16(21)22)17(2,3)25-15/h4-7,14-15,18H,1-3H3,(H,21,22)
• InChIKey: PFFPHYYANJHODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-(acetyloxy)-4-oxo-4H-chromen-3-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: 2-[6-(acetyloxy)-4-oxochromen-3-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
• 别名: 2-[6-(Acetyloxy)-4-oxo-4H-chromen-3-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

登记号

• PubChem SID: 162104161
• PubChem CID: 53270497

理论计算性质

• Acid pKa: 2.3176913
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.779098
• LogD (pH = 7.4): -1.7030201
• Log P: -0.6785526
• 摩尔折射率: 89.9512 cm^3
• 极化性: 35.55444 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT