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

• ChemBase编号: 181219
• 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(oc1)cc(c(c2)CC)OC(=O)C
• Canonical SMILES: CCc1cc2c(cc1OC(=O)C)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C17H15NO4S/c1-4-11-5-12-16(6-15(11)22-10(3)19)21-7-13(17(12)20)14-8-23-9(2)18-14/h5-8H,4H2,1-3H3
• InChIKey: OZPWUAPSQDPYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 6-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromen-7-yl acetate

登记号

• PubChem SID: 164237129
• PubChem CID: 854582

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0705245
• LogD (pH = 7.4): 3.070527
• Log P: 3.0705273
• 摩尔折射率: 85.7919 cm^3
• 极化性: 32.889545 Å^3
• 极化表面积: 65.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds