(2R)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 204623
• 分子式: C18H21NO6S
• 平均质量: 379.42744
• 单一同位素质量: 379.1089584
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N[C@H](C(=O)O)CSC)C)CC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C18H21NO6S/c1-4-11-7-16(21)25-14-6-10(2)5-13(17(11)14)24-8-15(20)19-12(9-26-3)18(22)23/h5-7,12H,4,8-9H2,1-3H3,(H,19,20)(H,22,23)/t12-/m0/s1
• InChIKey: FLHHMFLLLMPNGY-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164260533
• PubChem CID: 1769213

理论计算性质

• Acid pKa: 3.1588428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.05575905
• LogD (pH = 7.4): -1.192309
• Log P: 2.2600985
• 摩尔折射率: 97.6953 cm^3
• 极化性: 37.732086 Å^3
• 极化表面积: 101.93 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