2-(4-fluorophenyl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]acetic acid

• ChemBase编号: 735261
• 分子式: C15H15FN2O3S
• 平均质量: 322.3546032
• 单一同位素质量: 322.07874157
• SMILES: c1(nc(sc1)CCC)C(=O)NC(C(=O)O)c1ccc(cc1)F
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C15H15FN2O3S/c1-2-3-12-17-11(8-22-12)14(19)18-13(15(20)21)9-4-6-10(16)7-5-9/h4-8,13H,2-3H2,1H3,(H,18,19)(H,20,21)
• InChIKey: MVJIWHLFCDYIBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.596626
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0184115
• LogD (pH = 7.4): -0.4268902
• Log P: 2.9174893
• 摩尔折射率: 79.197 cm^3
• 极化性: 29.994396 Å^3
• 极化表面积: 79.29 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: 2.61
• LOG S: -3.78
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 6