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

• ChemBase编号: 818525
• 分子式: C17H16FN3O3S
• 平均质量: 361.3906432
• 单一同位素质量: 361.08964061
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCc1occ(n1)C(=O)NC(c1csc(n1)C)C
• InChI: InChI=1S/C17H16FN3O3S/c1-10(15-9-25-11(2)20-15)19-17(22)14-7-24-16(21-14)8-23-13-5-3-12(18)4-6-13/h3-7,9-10H,8H2,1-2H3,(H,19,22)
• InChIKey: ZRLUYNYVXODVPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.150707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.313685
• LogD (pH = 7.4): 2.3145232
• Log P: 2.3145409
• 摩尔折射率: 89.2231 cm^3
• 极化性: 33.8822 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: 2.72
• LOG S: -4.83
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6