2-(3-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]acetic acid

• ChemBase编号: 445834
• 分子式: C14H13FN2O3S
• 平均质量: 308.3280232
• 单一同位素质量: 308.06309151
• SMILES: n1c(CC(=O)NC(C(=O)O)c2cc(F)ccc2)csc1C
• Canonical SMILES: O=C(NC(c1cccc(c1)F)C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C14H13FN2O3S/c1-8-16-11(7-21-8)6-12(18)17-13(14(19)20)9-3-2-4-10(15)5-9/h2-5,7,13H,6H2,1H3,(H,17,18)(H,19,20)
• InChIKey: ZNIRGJDSGHWGOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetamido]acetic acid
• IUPAC传统名: (3-fluorophenyl)[2-(2-methyl-1,3-thiazol-4-yl)acetamido]acetic acid
• 别名: (3-fluorophenyl){[(2-methyl-1,3-thiazol-4-yl)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.9857135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.053929374
• LogD (pH = 7.4): -1.506118
• Log P: 1.3383263
• 摩尔折射率: 74.0205 cm^3
• 极化性: 28.3614 Å^3
• 极化表面积: 79.29 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: 1.15
• LOG S: -2.43
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5