2-(3-hydroxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetic acid

• ChemBase编号: 649164
• 分子式: C14H15NO3S
• 平均质量: 277.3388
• 单一同位素质量: 277.07726435
• SMILES: N(C(c1cc(O)ccc1)C(=O)O)(Cc1sccc1)C
• Canonical SMILES: CN(C(c1cccc(c1)O)C(=O)O)Cc1cccs1
• InChI: InChI=1S/C14H15NO3S/c1-15(9-12-6-3-7-19-12)13(14(17)18)10-4-2-5-11(16)8-10/h2-8,13,16H,9H2,1H3,(H,17,18)
• InChIKey: CDEOTXUPOAQNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetic acid
• IUPAC传统名: (3-hydroxyphenyl)[methyl(thiophen-2-ylmethyl)amino]acetic acid
• 别名: (3-hydroxyphenyl)[methyl(2-thienylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2051141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47635052
• LogD (pH = 7.4): 0.08535499
• Log P: 0.47848788
• 摩尔折射率: 73.914 cm^3
• 极化性: 28.592426 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.18
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5