1-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetyl)piperidine-4-carboxylic acid

• ChemBase编号: 211090
• 分子式: C26H27NO9
• 平均质量: 497.49388
• 单一同位素质量: 497.16858145
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N1CCC(C(=O)O)CC1)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C26H27NO9/c1-32-19-7-4-16(24(33-2)25(19)34-3)12-21-23(29)18-6-5-17(13-20(18)36-21)35-14-22(28)27-10-8-15(9-11-27)26(30)31/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,30,31)/b21-12-
• InChIKey: YBWIAEIOEVTIHX-MTJSOVHGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267000
• PubChem CID: 16403653

理论计算性质

• Acid pKa: 3.786485
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.047842655
• LogD (pH = 7.4): -1.5054444
• Log P: 1.7630928
• 摩尔折射率: 128.9812 cm^3
• 极化性: 49.336483 Å^3
• 极化表面积: 120.83 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

• 分类: Derivatives & analogs of Natural Compounds