5-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide

• ChemBase编号: 285663
• 分子式: C14H13BrN2OS
• 平均质量: 337.23482
• 单一同位素质量: 335.99319605
• SMILES: c1(sc(cc1)Br)C(=O)Nc1cc2c(NCCC2)cc1
• Canonical SMILES: Brc1ccc(s1)C(=O)Nc1ccc2c(c1)CCCN2
• InChI: InChI=1S/C14H13BrN2OS/c15-13-6-5-12(19-13)14(18)17-10-3-4-11-9(8-10)2-1-7-16-11/h3-6,8,16H,1-2,7H2,(H,17,18)
• InChIKey: FHBRCFYLWUIGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide
• 别名: 5-bromo-N-(1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboxamide

登记号

• MDL号: MFCD18557427
• PubChem SID: 180671194
• PubChem CID: 63282576

理论计算性质

• Acid pKa: 11.6816025
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7827275
• LogD (pH = 7.4): 3.8687575
• Log P: 3.8699958
• 摩尔折射率: 83.3685 cm^3
• 极化性: 30.324018 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.506

产品相关信息

• 纯度: 95%