N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 217712
• 分子式: C21H25NO5S
• 平均质量: 403.4919
• 单一同位素质量: 403.14534391
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)CO
• InChI: InChI=1S/C21H25NO5S/c1-11-13(3)26-18-9-19-16(7-15(11)18)12(2)17(21(25)27-19)8-20(24)22-14(10-23)5-6-28-4/h7,9,14,23H,5-6,8,10H2,1-4H3,(H,22,24)/t14-/m0/s1
• InChIKey: UMAWURNQQVTHHJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164273622
• PubChem CID: 16407709

理论计算性质

• Acid pKa: 14.48867
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2693725
• LogD (pH = 7.4): 2.2693725
• Log P: 2.2693725
• 摩尔折射率: 110.0048 cm^3
• 极化性: 43.224136 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 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