(2R)-3-(benzylsulfanyl)-2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase编号: 207620
• 分子式: C23H23NO6S
• 平均质量: 441.49682
• 单一同位素质量: 441.12460846
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CSCc1ccccc1)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C23H23NO6S/c1-14-10-21(26)30-22-15(2)19(9-8-17(14)22)29-11-20(25)24-18(23(27)28)13-31-12-16-6-4-3-5-7-16/h3-10,18H,11-13H2,1-2H3,(H,24,25)(H,27,28)/t18-/m0/s1
• InChIKey: BYGSUJKTNCXVKN-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}propanoic acid

登记号

• PubChem SID: 164263530
• PubChem CID: 1780396

理论计算性质

• Acid pKa: 3.5384607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4815555
• LogD (pH = 7.4): 0.072684824
• Log P: 3.436225
• 摩尔折射率: 117.7561 cm^3
• 极化性: 45.438015 Å^3
• 极化表面积: 101.93 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