5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

• ChemBase编号: 184014
• 分子式: C22H21NO6S
• 平均质量: 427.47024
• 单一同位素质量: 427.1089584
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)C(NC(=O)C)CCSC)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C22H21NO6S/c1-13(24)23-16(8-9-30-2)22(27)28-15-10-17(25)21-18(26)12-19(29-20(21)11-15)14-6-4-3-5-7-14/h3-7,10-12,16,25H,8-9H2,1-2H3,(H,23,24)
• InChIKey: BYTHTJZZSJQPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate
• IUPAC传统名: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 2-acetamido-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164239924
• PubChem CID: 5900928

理论计算性质

• Acid pKa: 8.118891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0349555
• LogD (pH = 7.4): 2.9607499
• Log P: 3.0359902
• 摩尔折射率: 114.4706 cm^3
• 极化性: 43.808556 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