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

• ChemBase编号: 217744
• 分子式: C26H26FNO5S
• 平均质量: 483.5517432
• 单一同位素质量: 483.15157216
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)CO
• InChI: InChI=1S/C26H26FNO5S/c1-15-19(7-8-25(30)28-18(13-29)9-10-34-2)26(31)33-24-12-23-21(11-20(15)24)22(14-32-23)16-3-5-17(27)6-4-16/h3-6,11-12,14,18,29H,7-10,13H2,1-2H3,(H,28,30)/t18-/m0/s1
• InChIKey: WCKQLCVPXRPADY-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273654
• PubChem CID: 16407740

理论计算性质

• Acid pKa: 14.849232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7908845
• LogD (pH = 7.4): 3.7908857
• Log P: 3.790886
• 摩尔折射率: 129.7675 cm^3
• 极化性: 52.132618 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