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

• ChemBase编号: 202101
• 分子式: C25H23NO6S
• 平均质量: 465.51822
• 单一同位素质量: 465.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)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)occ1c1ccccc1
• InChI: InChI=1S/C25H23NO6S/c1-14-16-10-18-19(15-6-4-3-5-7-15)13-31-21(18)12-22(16)32-25(30)17(14)11-23(27)26-20(24(28)29)8-9-33-2/h3-7,10,12-13,20H,8-9,11H2,1-2H3,(H,26,27)(H,28,29)/t20-/m0/s1
• InChIKey: QNNUOYVVPBMJSR-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258011
• PubChem CID: 1763129

理论计算性质

• Acid pKa: 3.4658315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4993889
• LogD (pH = 7.4): 0.13857816
• Log P: 3.5238898
• 摩尔折射率: 124.8175 cm^3
• 极化性: 50.53287 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