2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 183746
• 分子式: C17H15NO4S
• 平均质量: 329.3703
• 单一同位素质量: 329.07217897
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(cc2C)OC(=O)C
• Canonical SMILES: CC(=O)Oc1cc(C)c2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C17H15NO4S/c1-8-5-12(22-11(4)19)6-14-15(8)17(20)16(9(2)21-14)13-7-23-10(3)18-13/h5-7H,1-4H3
• InChIKey: CEKBQQSVFKKWHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl acetate

登记号

• PubChem SID: 164239656
• PubChem CID: 928451

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8280287
• LogD (pH = 7.4): 2.8280313
• Log P: 2.8280313
• 摩尔折射率: 87.01 cm^3
• 极化性: 32.890602 Å^3
• 极化表面积: 65.49 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

• 分类: Rare Derivatives of Natural Compounds