(2R)-3-hydroxy-2-(2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

• ChemBase编号: 211818
• 分子式: C22H21NO8
• 平均质量: 427.40404
• 单一同位素质量: 427.12671664
• SMILES: C\1(=C\c2ccc(cc2)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](C(=O)O)C(O)C)cc2
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@@H](C(=O)O)C(O)C
• InChI: InChI=1S/C22H21NO8/c1-12(24)20(22(27)28)23-19(25)11-30-15-7-8-16-17(10-15)31-18(21(16)26)9-13-3-5-14(29-2)6-4-13/h3-10,12,20,24H,11H2,1-2H3,(H,23,25)(H,27,28)/b18-9-/t12?,20-/m1/s1
• InChIKey: YSZJKTQRCNOGKF-DJNRISCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-hydroxy-2-(2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid
• IUPAC传统名: (2R)-3-hydroxy-2-(2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

登记号

• PubChem SID: 164267728
• PubChem CID: 16404091

理论计算性质

• Acid pKa: 2.9876838
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.2757269
• LogD (pH = 7.4): -2.27799
• Log P: 1.1980611
• 摩尔折射率: 109.3172 cm^3
• 极化性: 41.955593 Å^3
• 极化表面积: 131.39 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

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds