N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218259
• 分子式: C21H25NO5S
• 平均质量: 403.4919
• 单一同位素质量: 403.14534391
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)N[C@@H](CCSC)CO)C)c(co3)C)C
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)CO
• InChI: InChI=1S/C21H25NO5S/c1-11-7-16-19(20-18(11)12(2)10-26-20)13(3)15(21(25)27-16)8-17(24)22-14(9-23)5-6-28-4/h7,10,14,23H,5-6,8-9H2,1-4H3,(H,22,24)/t14-/m0/s1
• InChIKey: XATGEUQZUMMYOK-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274169
• PubChem CID: 16408234

理论计算性质

• Acid pKa: 14.479316
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5832326
• LogD (pH = 7.4): 2.5832326
• Log P: 2.5832326
• 摩尔折射率: 109.8963 cm^3
• 极化性: 43.227337 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