propan-2-yl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 188263
• 分子式: C20H21NO5S
• 平均质量: 387.44944
• 单一同位素质量: 387.11404378
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OC(C)C
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)OC(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C20H21NO5S/c1-5-13-6-14-17(7-16(13)25-9-18(22)26-11(2)3)24-8-15(19(14)23)20-21-12(4)10-27-20/h6-8,10-11H,5,9H2,1-4H3
• InChIKey: YONWQHLMHQQTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: isopropyl 2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164244173
• PubChem CID: 1780327

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7028549
• LogD (pH = 7.4): 3.7028553
• Log P: 3.7028553
• 摩尔折射率: 101.1438 cm^3
• 极化性: 39.11886 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 7
• 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