methyl (2S)-2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 225921
• 分子式: C23H23NO5S
• 平均质量: 425.49742
• 单一同位素质量: 425.12969384
• SMILES: c12oc(c(c(=O)c2cccc1C(=O)N[C@H](C(=O)OC)CCSC)C)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C23H23NO5S/c1-14-19(25)16-10-7-11-17(21(16)29-20(14)15-8-5-4-6-9-15)22(26)24-18(12-13-30-3)23(27)28-2/h4-11,18H,12-13H2,1-3H3,(H,24,26)/t18-/m0/s1
• InChIKey: FWCYJKJWDHWXGS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2S)-2-[(3-methyl-4-oxo-2-phenylchromen-8-yl)formamido]-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164281831
• PubChem CID: 71691927

理论计算性质

• Acid pKa: 13.532424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2813218
• LogD (pH = 7.4): 3.2813218
• Log P: 3.281322
• 摩尔折射率: 117.7397 cm^3
• 极化性: 44.82588 Å^3
• 极化表面积: 81.7 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