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

• ChemBase编号: 182548
• 分子式: C18H17NO5S
• 平均质量: 359.39628
• 单一同位素质量: 359.08274365
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1cc2occ(c(=O)c2cc1CC)c1csc(n1)C
• InChI: InChI=1S/C18H17NO5S/c1-4-11-5-12-16(6-15(11)24-8-17(20)22-3)23-7-13(18(12)21)14-9-25-10(2)19-14/h5-7,9H,4,8H2,1-3H3
• InChIKey: NOABCXQVXSBOLH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238458
• PubChem CID: 1753764

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9294696
• LogD (pH = 7.4): 2.9294722
• Log P: 2.9294724
• 摩尔折射率: 91.9764 cm^3
• 极化性: 35.45488 Å^3
• 极化表面积: 74.72 Å^2
• 可自由旋转的化学键: 6
• 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