2-methoxyethyl 6-bromo-5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 191063
• 分子式: C15H16BrNO6
• 平均质量: 386.19464
• 单一同位素质量: 385.01609924
• SMILES: c1(c2c(oc1C)cc(c(c2)OCC(=O)N)Br)C(=O)OCCOC
• Canonical SMILES: COCCOC(=O)c1c(C)oc2c1cc(OCC(=O)N)c(c2)Br
• InChI: InChI=1S/C15H16BrNO6/c1-8-14(15(19)21-4-3-20-2)9-5-12(22-7-13(17)18)10(16)6-11(9)23-8/h5-6H,3-4,7H2,1-2H3,(H2,17,18)
• InChIKey: NSTWEEAYHYFZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 6-bromo-5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: 2-methoxyethyl 6-bromo-5-(carbamoylmethoxy)-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164246973
• PubChem CID: 1599526

理论计算性质

• Acid pKa: 14.073801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.570554
• LogD (pH = 7.4): 1.5705541
• Log P: 1.570554
• 摩尔折射率: 85.1104 cm^3
• 极化性: 33.79613 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