2-[4-(hydroxymethyl)phenyl]-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid

• ChemBase编号: 625917
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: N(C(C(=O)O)c1ccc(cc1)CO)(Cc1nccs1)C
• Canonical SMILES: OCc1ccc(cc1)C(N(Cc1nccs1)C)C(=O)O
• InChI: InChI=1S/C14H16N2O3S/c1-16(8-12-15-6-7-20-12)13(14(18)19)11-4-2-10(9-17)3-5-11/h2-7,13,17H,8-9H2,1H3,(H,18,19)
• InChIKey: UTWRODIEKRDGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-2-[methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid
• IUPAC传统名: [4-(hydroxymethyl)phenyl][methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid
• 别名: [4-(hydroxymethyl)phenyl][methyl(1,3-thiazol-2-ylmethyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 2.944041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6056663
• LogD (pH = 7.4): -1.8232371
• Log P: -0.4801129
• 摩尔折射率: 76.3945 cm^3
• 极化性: 29.58793 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 2
• Log P: 2.37
• LOG S: -5.43
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6