2-methoxyethyl 5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 185759
• 分子式: C15H17NO6
• 平均质量: 307.29858
• 单一同位素质量: 307.10558727
• SMILES: c1(c(oc2c1cc(OCC(=O)N)cc2)C)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC(=O)N)cc2
• InChI: InChI=1S/C15H17NO6/c1-9-14(15(18)20-6-5-19-2)11-7-10(21-8-13(16)17)3-4-12(11)22-9/h3-4,7H,5-6,8H2,1-2H3,(H2,16,17)
• InChIKey: ZDJJECVKWIYDHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164241669
• PubChem CID: 3141279

理论计算性质

• Acid pKa: 14.805818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80180144
• LogD (pH = 7.4): 0.80180144
• Log P: 0.80180144
• 摩尔折射率: 77.4876 cm^3
• 极化性: 30.890102 Å^3
• 极化表面积: 100.99 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