(2S)-3-carbamoyl-2-(2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)propanoic acid

• ChemBase编号: 216082
• 分子式: C24H24N2O10
• 平均质量: 500.45476
• 单一同位素质量: 500.14309498
• SMILES: C\1(=C\c2cc(c(c(c2)OC)OC)OC)/C(=O)c2c(O1)cc(OCC(=O)N[C@@H](CC(=O)N)C(=O)O)cc2
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)OCC(=O)N[C@H](C(=O)O)CC(=O)N)cc(c1OC)OC
• InChI: InChI=1S/C24H24N2O10/c1-32-18-7-12(8-19(33-2)23(18)34-3)6-17-22(29)14-5-4-13(9-16(14)36-17)35-11-21(28)26-15(24(30)31)10-20(25)27/h4-9,15H,10-11H2,1-3H3,(H2,25,27)(H,26,28)(H,30,31)/b17-6-/t15-/m0/s1
• InChIKey: ZAECPEXIJGZUAX-XPYBEWACSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-carbamoyl-2-(2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-2,3-dihydro-1-benzofuran-6-yl]oxy}acetamido)propanoic acid
• IUPAC传统名: (2S)-3-carbamoyl-2-(2-{[(2Z)-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy}acetamido)propanoic acid

登记号

• PubChem SID: 164271992
• PubChem CID: 16406537

理论计算性质

• Acid pKa: 2.9784822
• 质子受体: 10
• 质子供体: 3
• LogD (pH = 5.5): -2.4178495
• LogD (pH = 7.4): -3.4127984
• Log P: 0.06429904
• 摩尔折射率: 124.1387 cm^3
• 极化性: 47.6828 Å^3
• 极化表面积: 172.71 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds