(2R)-2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 204995
• 分子式: C24H20FNO6S
• 平均质量: 469.4821032
• 单一同位素质量: 469.09953659
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F
• InChI: InChI=1S/C24H20FNO6S/c1-12-15-7-17-18(13-3-5-14(25)6-4-13)10-31-20(17)9-21(15)32-24(30)16(12)8-22(27)26-19(11-33-2)23(28)29/h3-7,9-10,19H,8,11H2,1-2H3,(H,26,27)(H,28,29)/t19-/m0/s1
• InChIKey: HMEMSLVCONYMPE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-{2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164260905
• PubChem CID: 1771579

理论计算性质

• Acid pKa: 3.381023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3450135
• LogD (pH = 7.4): 0.04308934
• Log P: 3.4507246
• 摩尔折射率: 120.3225 cm^3
• 极化性: 48.361904 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 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