ethyl 2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate

• ChemBase编号: 223574
• 分子式: C22H20N2O6S
• 平均质量: 440.469
• 单一同位素质量: 440.10420737
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1nc(CC(=O)OCC)cs1
• Canonical SMILES: CCOC(=O)Cc1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H20N2O6S/c1-4-28-20(26)5-13-10-31-22(23-13)24-19(25)7-16-12(3)15-6-14-11(2)9-29-17(14)8-18(15)30-21(16)27/h6,8-10H,4-5,7H2,1-3H3,(H,23,24,25)
• InChIKey: ULRJHSKCEZZPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate
• IUPAC传统名: ethyl 2-[2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate

登记号

• PubChem SID: 164279484
• PubChem CID: 49652330

理论计算性质

• Acid pKa: 10.376462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5788157
• LogD (pH = 7.4): 3.5783741
• Log P: 3.5788217
• 摩尔折射率: 113.7487 cm^3
• 极化性: 44.127922 Å^3
• 极化表面积: 107.73 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