(2S)-3-methyl-2-(2-{[(2Z)-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)butanoic acid

• ChemBase编号: 215337
• 分子式: C25H27NO9
• 平均质量: 485.48318
• 单一同位素质量: 485.16858145
• SMILES: C\1(=C\c2c(c(c(cc2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc2
• Canonical SMILES: COc1c(ccc(c1OC)OC)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H27NO9/c1-13(2)21(25(29)30)26-20(27)12-34-15-7-8-16-18(11-15)35-19(22(16)28)10-14-6-9-17(31-3)24(33-5)23(14)32-4/h6-11,13,21H,12H2,1-5H3,(H,26,27)(H,29,30)/b19-10-/t21-/m0/s1
• InChIKey: YGBIIJAHARBWNP-LYFUXTGPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271247
• PubChem CID: 16405940

理论计算性质

• Acid pKa: 3.1949391
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.118503325
• LogD (pH = 7.4): -1.0457826
• Log P: 2.4005487
• 摩尔折射率: 125.2767 cm^3
• 极化性: 48.220238 Å^3
• 极化表面积: 129.62 Å^2
• 可自由旋转的化学键: 10
• 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