(2R)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 207486
• 分子式: C16H16ClNO6S
• 平均质量: 385.81934
• 单一同位素质量: 385.03868592
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C16H16ClNO6S/c1-7-8-3-10(17)12(19)5-13(8)24-16(23)9(7)4-14(20)18-11(6-25-2)15(21)22/h3,5,11,19H,4,6H2,1-2H3,(H,18,20)(H,21,22)/t11-/m0/s1
• InChIKey: YGJKRIMDJSSHMO-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263396
• PubChem CID: 6851309

理论计算性质

• Acid pKa: 3.2547843
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.49929985
• LogD (pH = 7.4): -2.7999542
• Log P: 1.8021531
• 摩尔折射率: 92.9145 cm^3
• 极化性: 36.03214 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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