ethyl 3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

• ChemBase编号: 251896
• 分子式: C15H15NO4S
• 平均质量: 305.3489
• 单一同位素质量: 305.07217897
• SMILES: c1(sc(cc1N)c1cc2c(OCCO2)cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(cc1N)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H15NO4S/c1-2-18-15(17)14-10(16)8-13(21-14)9-3-4-11-12(7-9)20-6-5-19-11/h3-4,7-8H,2,5-6,16H2,1H3
• InChIKey: OMULNYAOVLDECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
• IUPAC传统名: ethyl 3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
• 别名: ethyl 3-amino-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate

登记号

• MDL号: MFCD07838424
• PubChem SID: 164307806
• PubChem CID: 8899721

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.22455
• LogD (pH = 7.4): 3.22455
• Log P: 3.22455
• 摩尔折射率: 80.2999 cm^3
• 极化性: 31.653418 Å^3
• 极化表面积: 70.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.423

产品相关信息

• 纯度: 95%