ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

• ChemBase编号: 72371
• 分子式: C15H20ClNO3S
• 平均质量: 329.8422
• 单一同位素质量: 329.08524219
• SMILES: c1(c(c2c(s1)CC(CC2)C)C(=O)OCC)NC(=O)C(Cl)C
• Canonical SMILES: CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
• InChI: InChI=1S/C15H20ClNO3S/c1-4-20-15(19)12-10-6-5-8(2)7-11(10)21-14(12)17-13(18)9(3)16/h8-9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: MGZCOZQRUHDERD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• IUPAC传统名: ethyl 2-(2-chloropropanamido)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• 别名: Ethyl 2-[(2-chloropropanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate; 2-(2-Chloro-propionylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester

登记号

• MDL号: MFCD03965292
• PubChem SID: 162037370
• PubChem CID: 3865887

理论计算性质

• Acid pKa: 9.981128
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1454864
• LogD (pH = 7.4): 5.1444187
• Log P: 5.1454997
• 摩尔折射率: 85.1766 cm^3
• 极化性: 32.221687 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 90 - 93°C
• 疏水性(logP): 5.095

安全信息

• 保存注意事项: IRRITANT

产品相关信息

• 纯度: 95%