methyl 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-5-methyl-1,3-thiazole-4-carboxylate

• ChemBase编号: 227005
• 分子式: C20H20N2O6S
• 平均质量: 416.4476
• 单一同位素质量: 416.10420737
• SMILES: c1(nc(sc1C)NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC)C(=O)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1nc(c(s1)C)C(=O)OC)C
• InChI: InChI=1S/C20H20N2O6S/c1-10-7-17(24)28-15-9-14(26-3)12(8-13(10)15)5-6-16(23)21-20-22-18(11(2)29-20)19(25)27-4/h7-9H,5-6H2,1-4H3,(H,21,22,23)
• InChIKey: QZDKNZSFDNPUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-5-methyl-1,3-thiazole-4-carboxylate
• IUPAC传统名: methyl 2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]-5-methyl-1,3-thiazole-4-carboxylate

登记号

• PubChem SID: 164282915
• PubChem CID: 71754147

理论计算性质

• Acid pKa: 10.823519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6199307
• LogD (pH = 7.4): 3.6197772
• Log P: 3.6199327
• 摩尔折射率: 107.871 cm^3
• 极化性: 40.47901 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