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

• ChemBase编号: 218457
• 分子式: C20H23NO5S
• 平均质量: 389.46532
• 单一同位素质量: 389.12969384
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)CO
• InChI: InChI=1S/C20H23NO5S/c1-11-10-25-17-8-18-15(6-14(11)17)12(2)16(20(24)26-18)7-19(23)21-13(9-22)4-5-27-3/h6,8,10,13,22H,4-5,7,9H2,1-3H3,(H,21,23)/t13-/m0/s1
• InChIKey: QHVXQEPANWNLJE-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274367
• PubChem CID: 16408420

理论计算性质

• Acid pKa: 14.506588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.069811
• LogD (pH = 7.4): 2.069811
• Log P: 2.0698113
• 摩尔折射率: 104.8551 cm^3
• 极化性: 41.462456 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