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

• ChemBase编号: 206863
• 分子式: C21H18ClNO6
• 平均质量: 415.82372
• 单一同位素质量: 415.08226498
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H18ClNO6/c1-11-13-8-15(22)17(24)10-18(13)29-21(28)14(11)9-19(25)23-16(20(26)27)7-12-5-3-2-4-6-12/h2-6,8,10,16,24H,7,9H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
• InChIKey: DWJFDEHOWMWGRE-INIZCTEOSA-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]-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-phenylpropanoic acid

登记号

• PubChem SID: 164262773
• PubChem CID: 6851290

理论计算性质

• Acid pKa: 3.4104135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8697311
• LogD (pH = 7.4): -1.5440731
• Log P: 3.0229182
• 摩尔折射率: 105.1562 cm^3
• 极化性: 40.635914 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