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

• ChemBase编号: 211291
• 分子式: C23H22N2O8
• 平均质量: 454.42938
• 单一同位素质量: 454.13761567
• SMILES: C\1(=C\c2cc(OC)ccc2)/C(=O)c2c(O1)cc(OCC(=O)N[C@H](C(=O)O)CCC(=O)N)cc2
• Canonical SMILES: COc1cccc(c1)/C=C/1\Oc2c(C1=O)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCC(=O)N
• InChI: InChI=1S/C23H22N2O8/c1-31-14-4-2-3-13(9-14)10-19-22(28)16-6-5-15(11-18(16)33-19)32-12-21(27)25-17(23(29)30)7-8-20(24)26/h2-6,9-11,17H,7-8,12H2,1H3,(H2,24,26)(H,25,27)(H,29,30)/b19-10-/t17-/m0/s1
• InChIKey: LFWBWQDMIALNPV-KCBNLNMNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267201
• PubChem CID: 16403779

理论计算性质

• Acid pKa: 3.082724
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.718352
• LogD (pH = 7.4): -2.7956128
• Log P: 0.6683028
• 摩尔折射率: 115.9673 cm^3
• 极化性: 44.403 Å^3
• 极化表面积: 154.25 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