5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 474746
• 分子式: C16H17FN2O3S
• 平均质量: 336.3811832
• 单一同位素质量: 336.09439163
• SMILES: c1(sc(cc1)CNC(=O)C(c1cc(F)ccc1)N(C)C)C(=O)O
• Canonical SMILES: CN(C(c1cccc(c1)F)C(=O)NCc1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C16H17FN2O3S/c1-19(2)14(10-4-3-5-11(17)8-10)15(20)18-9-12-6-7-13(23-12)16(21)22/h3-8,14H,9H2,1-2H3,(H,18,20)(H,21,22)
• InChIKey: GJDXTKVAZZTPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(dimethylamino)-2-(3-fluorophenyl)acetamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[(dimethylamino)(3-fluorophenyl)acetyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3358412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.097519256
• LogD (pH = 7.4): -0.53965884
• Log P: -0.09313587
• 摩尔折射率: 85.9087 cm^3
• 极化性: 32.60718 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.72
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6