2-(2-fluorophenyl)-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}acetic acid

• ChemBase编号: 668447
• 分子式: C16H17FN2O3S
• 平均质量: 336.3811832
• 单一同位素质量: 336.09439163
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1c(F)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1F)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C16H17FN2O3S/c1-8(2)15-18-9(3)13(23-15)14(20)19-12(16(21)22)10-6-4-5-7-11(10)17/h4-8,12H,1-3H3,(H,19,20)(H,21,22)
• InChIKey: OABTVPLHKSHFHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-2-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}acetic acid
• IUPAC传统名: (2-fluorophenyl)[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]acetic acid
• 别名: (2-fluorophenyl){[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8857944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2684382
• LogD (pH = 7.4): -0.33010527
• Log P: 2.893866
• 摩尔折射率: 83.9181 cm^3
• 极化性: 31.74139 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: 2.88
• LOG S: -4.11
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5