2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

• ChemBase编号: 545719
• 分子式: C16H19FN2O3S
• 平均质量: 338.3970632
• 单一同位素质量: 338.1100417
• SMILES: c1(C(C(=O)O)N(CCc2c(ncs2)C)C)cc(c(cc1)F)CO
• Canonical SMILES: OCc1cc(ccc1F)C(N(CCc1scnc1C)C)C(=O)O
• InChI: InChI=1S/C16H19FN2O3S/c1-10-14(23-9-18-10)5-6-19(2)15(16(21)22)11-3-4-13(17)12(7-11)8-20/h3-4,7,9,15,20H,5-6,8H2,1-2H3,(H,21,22)
• InChIKey: DMGMQHMWBZZPDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-fluoro-3-(hydroxymethyl)phenyl]-2-{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid
• IUPAC传统名: [4-fluoro-3-(hydroxymethyl)phenyl]({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino})acetic acid
• 别名: [4-fluoro-3-(hydroxymethyl)phenyl]{methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.200218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8135966
• LogD (pH = 7.4): -0.8172145
• Log P: -0.8131747
• 摩尔折射率: 86.5249 cm^3
• 极化性: 32.826916 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: 1.48
• LOG S: -5.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7