4-(3,5-difluoro-2-methoxyphenyl)thiophene-2-carboxamide

• ChemBase编号: 582846
• 分子式: C12H9F2NO2S
• 平均质量: 269.2671664
• 单一同位素质量: 269.03220597
• SMILES: c1(c2c(c(cc(c2)F)F)OC)cc(sc1)C(=O)N
• Canonical SMILES: COc1c(F)cc(cc1c1csc(c1)C(=O)N)F
• InChI: InChI=1S/C12H9F2NO2S/c1-17-11-8(3-7(13)4-9(11)14)6-2-10(12(15)16)18-5-6/h2-5H,1H3,(H2,15,16)
• InChIKey: PEZPHHFTHCVJQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-difluoro-2-methoxyphenyl)thiophene-2-carboxamide
• IUPAC传统名: 4-(3,5-difluoro-2-methoxyphenyl)thiophene-2-carboxamide
• 别名: 4-(3,5-difluoro-2-methoxyphenyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.662188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5117254
• LogD (pH = 7.4): 2.5117257
• Log P: 2.5117254
• 摩尔折射率: 64.0585 cm^3
• 极化性: 24.73262 Å^3
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.92
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 3