2-(3-fluorophenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 554712
• 分子式: C16H14FN3O3S
• 平均质量: 347.3640632
• 单一同位素质量: 347.07399054
• SMILES: c1(nc(oc1)COc1cc(F)ccc1)C(=O)NCc1nc(cs1)C
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C16H14FN3O3S/c1-10-9-24-15(19-10)6-18-16(21)13-7-23-14(20-13)8-22-12-4-2-3-11(17)5-12/h2-5,7,9H,6,8H2,1H3,(H,18,21)
• InChIKey: LIUOCMPPXFRNAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3-fluorophenoxymethyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(3-fluorophenoxy)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.951836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7456284
• LogD (pH = 7.4): 1.745764
• Log P: 1.7457767
• 摩尔折射率: 84.7292 cm^3
• 极化性: 32.06193 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.58
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6