methyl 2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1,3-thiazol-4-yl}acetate

• ChemBase编号: 220961
• 分子式: C20H20N2O7S
• 平均质量: 432.447
• 单一同位素质量: 432.09912199
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1nc(CC(=O)OC)cs1)C
• Canonical SMILES: COC(=O)Cc1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C20H20N2O7S/c1-10-13(8-16(23)22-20-21-11(9-30-20)5-17(24)28-4)19(25)29-15-7-12(26-2)6-14(27-3)18(10)15/h6-7,9H,5,8H2,1-4H3,(H,21,22,23)
• InChIKey: XRKVRRICPCSQHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1,3-thiazol-4-yl}acetate
• IUPAC传统名: methyl 2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-1,3-thiazol-4-yl}acetate

登记号

• PubChem SID: 164276871
• PubChem CID: 42507067

理论计算性质

• Acid pKa: 10.339623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.23412
• LogD (pH = 7.4): 2.2336383
• Log P: 2.2341263
• 摩尔折射率: 108.0442 cm^3
• 极化性: 41.28821 Å^3
• 极化表面积: 113.05 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: Derivatives & analogs of Natural Compounds