N-(2,2-difluoroethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 595992
• 分子式: C11H14F2N2OS
• 平均质量: 260.3034664
• 单一同位素质量: 260.07949052
• SMILES: s1c(C(=O)NCC(F)F)ccc1C1NCCC1
• Canonical SMILES: FC(CNC(=O)c1ccc(s1)C1CCCN1)F
• InChI: InChI=1S/C11H14F2N2OS/c12-10(13)6-15-11(16)9-4-3-8(17-9)7-2-1-5-14-7/h3-4,7,10,14H,1-2,5-6H2,(H,15,16)
• InChIKey: HGVWANTXWBLLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2,2-difluoroethyl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(2,2-difluoroethyl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8759575
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.5809346
• LogD (pH = 7.4): -0.44190785
• Log P: 1.583132
• 摩尔折射率: 61.7267 cm^3
• 极化性: 23.264078 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.01
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4