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

• ChemBase编号: 205629
• 分子式: C17H18ClNO6S
• 平均质量: 399.84592
• 单一同位素质量: 399.05433598
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCSC)c(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C17H18ClNO6S/c1-8-9-5-11(18)13(20)7-14(9)25-17(24)10(8)6-15(21)19-12(16(22)23)3-4-26-2/h5,7,12,20H,3-4,6H2,1-2H3,(H,19,21)(H,22,23)/t12-/m0/s1
• InChIKey: OSJHHSKQCXCING-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261539
• PubChem CID: 6851276

理论计算性质

• Acid pKa: 3.3441966
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.19848508
• LogD (pH = 7.4): -2.5651104
• Log P: 2.0180204
• 摩尔折射率: 97.6259 cm^3
• 极化性: 37.854385 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7
• 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