2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]acetic acid

• ChemBase编号: 329502
• 分子式: C17H21FN2O3S
• 平均质量: 352.4236432
• 单一同位素质量: 352.12569176
• SMILES: n1c(scc1CN(C(c1cc(c(cc1)F)CO)C(=O)O)C)C(C)C
• Canonical SMILES: OCc1cc(ccc1F)C(N(Cc1csc(n1)C(C)C)C)C(=O)O
• InChI: InChI=1S/C17H21FN2O3S/c1-10(2)16-19-13(9-24-16)7-20(3)15(17(22)23)11-4-5-14(18)12(6-11)8-21/h4-6,9-10,15,21H,7-8H2,1-3H3,(H,22,23)
• InChIKey: HMWWBBYXEAIDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]acetic acid
• IUPAC传统名: [4-fluoro-3-(hydroxymethyl)phenyl]({[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino})acetic acid
• 别名: [4-fluoro-3-(hydroxymethyl)phenyl][[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2853537
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3068877
• LogD (pH = 7.4): -0.16695425
• Log P: 1.5296249
• 摩尔折射率: 90.4038 cm^3
• 极化性: 34.730793 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.58
• LOG S: -6.04
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7