5-bromo-N-cyclopropylthiophene-2-carboxamide

• ChemBase编号: 312653
• 分子式: C8H8BrNOS
• 平均质量: 246.12422
• 单一同位素质量: 244.95099688
• SMILES: c1(sc(cc1)Br)C(=O)NC1CC1
• Canonical SMILES: O=C(c1ccc(s1)Br)NC1CC1
• InChI: InChI=1S/C8H8BrNOS/c9-7-4-3-6(12-7)8(11)10-5-1-2-5/h3-5H,1-2H2,(H,10,11)
• InChIKey: CKUIKZGELFOICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-cyclopropylthiophene-2-carboxamide
• IUPAC传统名: 5-bromo-N-cyclopropylthiophene-2-carboxamide
• 别名: 5-bromo-N-cyclopropyl-2-thiophenecarboxamide

登记号

• CAS号: 495382-05-3
• MDL号: MFCD03071662

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3607566
• LogD (pH = 7.4): 2.3607564
• Log P: 2.3607566
• 摩尔折射率: 50.9169 cm^3
• 极化性: 19.652819 Å^3
• 极化表面积: 29.1 Å^2