(2S)-2-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 220663
• 分子式: C23H23NO7S
• 平均质量: 457.49622
• 单一同位素质量: 457.11952308
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@H](C(=O)O)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C23H23NO7S/c1-14-22(31-15-6-4-3-5-7-15)21(26)17-9-8-16(12-19(17)30-14)29-13-20(25)24-18(23(27)28)10-11-32-2/h3-9,12,18H,10-11,13H2,1-2H3,(H,24,25)(H,27,28)/t18-/m0/s1
• InChIKey: TXQCLHAUCBVQDV-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-{2-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxy]acetamido}-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164276573
• PubChem CID: 42506678

理论计算性质

• Acid pKa: 3.208946
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.59491754
• LogD (pH = 7.4): -0.580055
• Log P: 2.863803
• 摩尔折射率: 120.2684 cm^3
• 极化性: 46.123577 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 10
• 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