5-({[1-(4-fluorophenyl)cyclopropyl]formamido}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 342341
• 分子式: C16H14FNO3S
• 平均质量: 319.3506632
• 单一同位素质量: 319.06784253
• SMILES: C1(CC1)(C(=O)NCc1sc(C(=O)O)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H14FNO3S/c17-11-3-1-10(2-4-11)16(7-8-16)15(21)18-9-12-5-6-13(22-12)14(19)20/h1-6H,7-9H2,(H,18,21)(H,19,20)
• InChIKey: JAKFYZROKLCOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(4-fluorophenyl)cyclopropyl]formamido}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({[1-(4-fluorophenyl)cyclopropyl]formamido}methyl)thiophene-2-carboxylic acid
• 别名: 5-[({[1-(4-fluorophenyl)cyclopropyl]carbonyl}amino)methyl]-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.33596
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0844028
• LogD (pH = 7.4): -0.18515185
• Log P: 3.233081
• 摩尔折射率: 80.117 cm^3
• 极化性: 30.370201 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.37
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5