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

• ChemBase编号: 862097
• 分子式: C16H13ClFN3O3S
• 平均质量: 381.8091232
• 单一同位素质量: 381.03501819
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1nc(sc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1csc(n1)C
• InChI: InChI=1S/C16H13ClFN3O3S/c1-9-20-11(8-25-9)5-19-16(22)13-6-24-15(21-13)7-23-14-3-2-10(18)4-12(14)17/h2-4,6,8H,5,7H2,1H3,(H,19,22)
• InChIKey: PAZYNXBPWBDSPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.023831
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3488274
• LogD (pH = 7.4): 2.3497996
• Log P: 2.3498213
• 摩尔折射率: 89.534 cm^3
• 极化性: 34.03964 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: 2.95
• LOG S: -5.26
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6