2-[(2-hydroxyethyl)(methyl)amino]-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 660115
• 分子式: C12H17NO3S
• 平均质量: 255.33328
• 单一同位素质量: 255.09291441
• SMILES: c1(C(C(=O)O)N(CCO)C)c(SC)cccc1
• Canonical SMILES: OCCN(C(c1ccccc1SC)C(=O)O)C
• InChI: InChI=1S/C12H17NO3S/c1-13(7-8-14)11(12(15)16)9-5-3-4-6-10(9)17-2/h3-6,11,14H,7-8H2,1-2H3,(H,15,16)
• InChIKey: ZGOOPYMWNCBMSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)(methyl)amino]-2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: [(2-hydroxyethyl)(methyl)amino][2-(methylsulfanyl)phenyl]acetic acid
• 别名: [(2-hydroxyethyl)(methyl)amino][2-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.9747257
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0345119
• LogD (pH = 7.4): -1.3977237
• Log P: -1.0309645
• 摩尔折射率: 69.4818 cm^3
• 极化性: 27.079777 Å^3
• 极化表面积: 60.77 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: 2.37
• LOG S: -5.16
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6