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

• ChemBase编号: 183084
• 分子式: C21H23NO5S
• 平均质量: 401.47602
• 单一同位素质量: 401.12969384
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCC)C(C)C)c(c2)CC)c1ncsc1
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)OCC)C(C)C)occ(c2=O)c1ncsc1
• InChI: InChI=1S/C21H23NO5S/c1-5-13-7-14-18(26-9-15(19(14)23)16-10-28-11-22-16)8-17(13)27-20(12(3)4)21(24)25-6-2/h7-12,20H,5-6H2,1-4H3
• InChIKey: FMAWHWLRPSUVDL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238994
• PubChem CID: 4554888

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6194744
• LogD (pH = 7.4): 4.619475
• Log P: 4.619475
• 摩尔折射率: 105.7738 cm^3
• 极化性: 41.029495 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 8
• 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