ethyl 2-amino-5-(dimethylcarbamoyl)-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate

• ChemBase编号: 250211
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(c(sc(c1C(=O)OCC)N)C(=O)N(C)C)CN1CCOCC1
• Canonical SMILES: CCOC(=O)c1c(N)sc(c1CN1CCOCC1)C(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-4-22-15(20)11-10(9-18-5-7-21-8-6-18)12(23-13(11)16)14(19)17(2)3/h4-9,16H2,1-3H3
• InChIKey: LYVMWQXBOGNVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-5-(dimethylcarbamoyl)-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate
• IUPAC传统名: ethyl 2-amino-5-(dimethylcarbamoyl)-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate
• 别名: ethyl 2-amino-5-[(dimethylamino)carbonyl]-4-(morpholin-4-ylmethyl)thiophene-3-carboxylate

登记号

• MDL号: MFCD04610165
• PubChem SID: 164306121
• PubChem CID: 2451156

理论计算性质

• Acid pKa: 16.366308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1599337
• LogD (pH = 7.4): 1.2530447
• Log P: 1.2543708
• 摩尔折射率: 90.0711 cm^3
• 极化性: 33.724094 Å^3
• 极化表面积: 85.1 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

• 熔点: 185 - 187°C
• 疏水性(logP): 0.789

产品相关信息

• 纯度: 95%