(2S)-4-hydroxy-1-(2-{[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 212254
• 分子式: C23H21NO8
• 平均质量: 439.41474
• 单一同位素质量: 439.12671664
• SMILES: N1([C@H](C(=O)O)CC(C1)O)C(=O)COc1cc2c(C(=O)/C(=C/c3ccc(cc3)OC)/O2)cc1
• Canonical SMILES: COc1ccc(cc1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CC(C[C@H]1C(=O)O)O
• InChI: InChI=1S/C23H21NO8/c1-30-15-4-2-13(3-5-15)8-20-22(27)17-7-6-16(10-19(17)32-20)31-12-21(26)24-11-14(25)9-18(24)23(28)29/h2-8,10,14,18,25H,9,11-12H2,1H3,(H,28,29)/b20-8-/t14?,18-/m0/s1
• InChIKey: ZXFAGVPNRLZYRK-IJKAKZEKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268164
• PubChem CID: 16404347

理论计算性质

• Acid pKa: 3.0099387
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5001456
• LogD (pH = 7.4): -2.5200362
• Log P: 0.9533641
• 摩尔折射率: 112.3617 cm^3
• 极化性: 43.07187 Å^3
• 极化表面积: 122.6 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