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

• ChemBase编号: 217599
• 分子式: C26H27NO5S
• 平均质量: 465.56128
• 单一同位素质量: 465.16099397
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)CO
• InChI: InChI=1S/C26H27NO5S/c1-16-19(8-9-25(29)27-18(14-28)10-11-33-2)26(30)32-24-13-23-21(12-20(16)24)22(15-31-23)17-6-4-3-5-7-17/h3-7,12-13,15,18,28H,8-11,14H2,1-2H3,(H,27,29)/t18-/m0/s1
• InChIKey: SWUCFBRRDHUIAB-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273509
• PubChem CID: 16407598

理论计算性质

• Acid pKa: 14.848962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6481826
• LogD (pH = 7.4): 3.6481838
• Log P: 3.6481838
• 摩尔折射率: 129.5511 cm^3
• 极化性: 52.496765 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 9
• 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