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

• ChemBase编号: 212788
• 分子式: C25H22BrNO6S
• 平均质量: 544.41428
• 单一同位素质量: 543.03512043
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C25H22BrNO6S/c1-13-16-9-18-19(14-3-5-15(26)6-4-14)12-32-21(18)11-22(16)33-25(31)17(13)10-23(28)27-20(24(29)30)7-8-34-2/h3-6,9,11-12,20H,7-8,10H2,1-2H3,(H,27,28)(H,29,30)/t20-/m0/s1
• InChIKey: SJRWZTFWEQSUFK-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268698
• PubChem CID: 16404661

理论计算性质

• Acid pKa: 3.4658308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.268141
• LogD (pH = 7.4): 0.90733063
• Log P: 4.2926426
• 摩尔折射率: 132.4403 cm^3
• 极化性: 53.257744 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds