4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}morpholine-2-carboxylic acid

• ChemBase编号: 368698
• 分子式: C15H15FN2O3S
• 平均质量: 322.3546032
• 单一同位素质量: 322.07874157
• SMILES: n1c(csc1CN1CC(C(=O)O)OCC1)c1ccc(cc1)F
• Canonical SMILES: OC(=O)C1OCCN(C1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN2O3S/c16-11-3-1-10(2-4-11)12-9-22-14(17-12)8-18-5-6-21-13(7-18)15(19)20/h1-4,9,13H,5-8H2,(H,19,20)
• InChIKey: CWNLEPLKSNIEBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}morpholine-2-carboxylic acid
• IUPAC传统名: 4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}morpholine-2-carboxylic acid
• 别名: 4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0420718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.009170115
• LogD (pH = 7.4): -0.9883248
• Log P: 0.08897507
• 摩尔折射率: 79.0211 cm^3
• 极化性: 31.80827 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -5.84
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4