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

• ChemBase编号: 204298
• 分子式: C31H27NO6S
• 平均质量: 541.61418
• 单一同位素质量: 541.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C31H27NO6S/c1-18-22-13-24-27(37-19(2)29(24)21-11-7-4-8-12-21)15-26(22)38-31(36)23(18)14-28(33)32-25(30(34)35)17-39-16-20-9-5-3-6-10-20/h3-13,15,25H,14,16-17H2,1-2H3,(H,32,33)(H,34,35)/t25-/m0/s1
• InChIKey: JZVDHCZUYNWEOZ-VWLOTQADSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260208
• PubChem CID: 1768344

理论计算性质

• Acid pKa: 3.5444183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1793451
• LogD (pH = 7.4): 1.7666402
• Log P: 5.128279
• 摩尔折射率: 149.9176 cm^3
• 极化性: 60.057816 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds