(2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 207564
• 分子式: C18H20ClNO6S
• 平均质量: 413.8725
• 单一同位素质量: 413.06998605
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)OC)Cl
• InChI: InChI=1S/C18H20ClNO6S/c1-9-10-6-12(19)15(25-2)8-14(10)26-18(24)11(9)7-16(21)20-13(17(22)23)4-5-27-3/h6,8,13H,4-5,7H2,1-3H3,(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: UNKAYAGYSDCWEN-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164263474
• PubChem CID: 1780108

理论计算性质

• Acid pKa: 3.3401344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.019209098
• LogD (pH = 7.4): -1.2533717
• Log P: 2.1639144
• 摩尔折射率: 102.1082 cm^3
• 极化性: 39.747463 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