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

• ChemBase编号: 211149
• 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(co1)c1ccc(cc1)C)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)C
• InChI: InChI=1S/C26H25NO6S/c1-14-4-6-16(7-5-14)20-13-32-22-12-23-17(10-19(20)22)15(2)18(26(31)33-23)11-24(28)27-21(25(29)30)8-9-34-3/h4-7,10,12-13,21H,8-9,11H2,1-3H3,(H,27,28)(H,29,30)/t21-/m0/s1
• InChIKey: SWMBSQOIQMEUOU-NRFANRHFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267059
• PubChem CID: 16403687

理论计算性质

• Acid pKa: 3.4658346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0128133
• LogD (pH = 7.4): 0.6520004
• Log P: 4.037311
• 摩尔折射率: 129.8587 cm^3
• 极化性: 52.296074 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