3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 218877
• 分子式: C16H14N2O4S
• 平均质量: 330.35836
• 单一同位素质量: 330.06742794
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C16H14N2O4S/c1-9-11-3-2-10(19)8-13(11)22-15(21)12(9)4-5-14(20)18-16-17-6-7-23-16/h2-3,6-8,19H,4-5H2,1H3,(H,17,18,20)
• InChIKey: DJFMBNZQMDNCAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(1,3-thiazol-2-yl)propanamide

登记号

• PubChem SID: 164274787
• PubChem CID: 16408820

理论计算性质

• Acid pKa: 7.775536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5186965
• LogD (pH = 7.4): 2.369439
• Log P: 2.5209796
• 摩尔折射率: 85.995 cm^3
• 极化性: 32.318096 Å^3
• 极化表面积: 88.52 Å^2
• 可自由旋转的化学键: 4
• 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