2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 183030
• 分子式: C17H19NO6S
• 平均质量: 365.40086
• 单一同位素质量: 365.09330833
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCSC)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H19NO6S/c1-10-7-16(20)24-14-8-11(3-4-12(10)14)23-9-15(19)18-13(17(21)22)5-6-25-2/h3-4,7-8,13H,5-6,9H2,1-2H3,(H,18,19)(H,21,22)
• InChIKey: UACLIWBIBXDRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164238940
• PubChem CID: 3596861

理论计算性质

• Acid pKa: 3.334601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.63199455
• LogD (pH = 7.4): -1.9005646
• Log P: 1.5179757
• 摩尔折射率: 92.7645 cm^3
• 极化性: 35.973682 Å^3
• 极化表面积: 101.93 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