ethyl 3-[3-(carbamoylmethoxy)-4-methoxyphenyl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate

• ChemBase编号: 225731
• 分子式: C20H23NO9
• 平均质量: 421.39792
• 单一同位素质量: 421.13728132
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(c1cc(OCC(=O)N)c(cc1)OC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1oc(CO)cc(=O)c1O)c1ccc(c(c1)OCC(=O)N)OC
• InChI: InChI=1S/C20H23NO9/c1-3-28-18(25)8-13(20-19(26)14(23)7-12(9-22)30-20)11-4-5-15(27-2)16(6-11)29-10-17(21)24/h4-7,13,22,26H,3,8-10H2,1-2H3,(H2,21,24)
• InChIKey: CPDORKMNOFNRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[3-(carbamoylmethoxy)-4-methoxyphenyl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]propanoate
• IUPAC传统名: ethyl 3-[3-(carbamoylmethoxy)-4-methoxyphenyl]-3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]propanoate

登记号

• PubChem SID: 164281641
• PubChem CID: 71753507

理论计算性质

• Acid pKa: 8.873962
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.29456654
• LogD (pH = 7.4): -0.30872142
• Log P: -0.29438308
• 摩尔折射率: 106.7927 cm^3
• 极化性: 40.399643 Å^3
• 极化表面积: 154.61 Å^2
• 可自由旋转的化学键: 11
• 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