2,4-dimethyl 5-amino-3-(morpholin-4-ylmethyl)thiophene-2,4-dicarboxylate

• ChemBase编号: 232296
• 分子式: C13H18N2O5S
• 平均质量: 314.35742
• 单一同位素质量: 314.09364269
• SMILES: c1(c(c(sc1C(=O)OC)N)C(=O)OC)CN1CCOCC1
• Canonical SMILES: COC(=O)c1sc(c(c1CN1CCOCC1)C(=O)OC)N
• InChI: InChI=1S/C13H18N2O5S/c1-18-12(16)9-8(7-15-3-5-20-6-4-15)10(13(17)19-2)21-11(9)14/h3-7,14H2,1-2H3
• InChIKey: VELDRMMMUHREEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl 5-amino-3-(morpholin-4-ylmethyl)thiophene-2,4-dicarboxylate
• IUPAC传统名: 2,4-dimethyl 5-amino-3-(morpholin-4-ylmethyl)thiophene-2,4-dicarboxylate
• 别名: 5-Amino-3-morpholin-4-ylmethyl-thiophene-2,4-dicarboxylic acid dimethyl ester

登记号

• MDL号: MFCD04621538
• PubChem SID: 164288206
• PubChem CID: 2393625

理论计算性质

• Acid pKa: 15.809645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5830119
• LogD (pH = 7.4): 1.6027894
• Log P: 1.6030475
• 摩尔折射率: 78.476 cm^3
• 极化性: 29.84207 Å^3
• 极化表面积: 91.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.72

产品相关信息

• 纯度: 95%