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

• ChemBase编号: 755523
• 分子式: C17H15ClFN3O3S
• 平均质量: 395.8357032
• 单一同位素质量: 395.05066826
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)N(Cc1csc(n1)C)C
• InChI: InChI=1S/C17H15ClFN3O3S/c1-10-20-12(9-26-10)6-22(2)17(23)14-7-25-16(21-14)8-24-15-4-3-11(19)5-13(15)18/h3-5,7,9H,6,8H2,1-2H3
• InChIKey: IWVUTKCUCSLHNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5725155
• LogD (pH = 7.4): 2.573485
• Log P: 2.5734973
• 摩尔折射率: 94.4307 cm^3
• 极化性: 35.855305 Å^3
• 极化表面积: 68.46 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: 0
• Log P: 2.21
• LOG S: -4.08
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6