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

• ChemBase编号: 418167
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1(sc(cc1)CNC(=O)C(c1c(C)cccc1)N(C)C)C(=O)O
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C17H20N2O3S/c1-11-6-4-5-7-13(11)15(19(2)3)16(20)18-10-12-8-9-14(23-12)17(21)22/h4-9,15H,10H2,1-3H3,(H,18,20)(H,21,22)
• InChIKey: NSGJBYCTZIZBHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3359213
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24373181
• LogD (pH = 7.4): 0.012738438
• Log P: 0.24153677
• 摩尔折射率: 90.7335 cm^3
• 极化性: 34.641045 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: 2.83
• LOG S: -4.04
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6