ethyl 2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1,3-thiazole-4-carboxylate

• ChemBase编号: 225008
• 分子式: C19H18N2O6S
• 平均质量: 402.42102
• 单一同位素质量: 402.08855731
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H18N2O6S/c1-4-26-18(24)14-9-28-19(20-14)21-16(22)8-13-10(2)12-6-5-11(25-3)7-15(12)27-17(13)23/h5-7,9H,4,8H2,1-3H3,(H,20,21,22)
• InChIKey: VFWMUQQPDLQGDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]-1,3-thiazole-4-carboxylate

登记号

• PubChem SID: 164280918
• PubChem CID: 52905568

理论计算性质

• Acid pKa: 10.361447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7684345
• LogD (pH = 7.4): 2.7679777
• Log P: 2.7684402
• 摩尔折射率: 102.2782 cm^3
• 极化性: 38.730186 Å^3
• 极化表面积: 103.82 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