(2S)-1-(2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 213619
• 分子式: C24H23NO8
• 平均质量: 453.44132
• 单一同位素质量: 453.1423667
• SMILES: C\1(=C\c2c(ccc(c2)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1[C@H](C(=O)O)CCC1)cc2
• Canonical SMILES: COc1ccc(cc1/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CCC[C@H]1C(=O)O)OC
• InChI: InChI=1S/C24H23NO8/c1-30-15-6-8-19(31-2)14(10-15)11-21-23(27)17-7-5-16(12-20(17)33-21)32-13-22(26)25-9-3-4-18(25)24(28)29/h5-8,10-12,18H,3-4,9,13H2,1-2H3,(H,28,29)/b21-11-/t18-/m0/s1
• InChIKey: PCZLXFNXBKGHNN-DUQUIBLKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-(2-{[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy}acetyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164269529
• PubChem CID: 16405142

理论计算性质

• Acid pKa: 3.0777237
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.44785482
• LogD (pH = 7.4): -1.521215
• Log P: 1.9433904
• 摩尔折射率: 117.507 cm^3
• 极化性: 44.956604 Å^3
• 极化表面积: 111.6 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