(2R)-3-(benzylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid

• ChemBase编号: 199161
• 分子式: C26H25NO6S
• 平均质量: 479.5448
• 单一同位素质量: 479.14025853
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C26H25NO6S/c1-14-16(3)32-22-11-23-19(9-18(14)22)15(2)20(26(31)33-23)10-24(28)27-21(25(29)30)13-34-12-17-7-5-4-6-8-17/h4-9,11,21H,10,12-13H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: SDCBABMPBIYCAX-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-(benzylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanoic acid
• IUPAC传统名: (2R)-3-(benzylsulfanyl)-2-(2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanoic acid

登记号

• PubChem SID: 164255071
• PubChem CID: 1754485

理论计算性质

• Acid pKa: 3.5478547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.04885
• LogD (pH = 7.4): 0.6339402
• Log P: 3.9944751
• 摩尔折射率: 129.8226 cm^3
• 极化性: 50.871418 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 8
• 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