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

• ChemBase编号: 522239
• 分子式: C15H12ClFN4O3S
• 平均质量: 382.7971832
• 单一同位素质量: 382.03026716
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C15H12ClFN4O3S/c16-10-3-8(17)1-2-12(10)23-6-13-21-11(5-24-13)14(22)19-4-9-7-25-15(18)20-9/h1-3,5,7H,4,6H2,(H2,18,20)(H,19,22)
• InChIKey: JRRBZDRAPKBKKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.025976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0509477
• LogD (pH = 7.4): 2.0816646
• Log P: 2.0820806
• 摩尔折射率: 89.267 cm^3
• 极化性: 33.46635 Å^3
• 极化表面积: 103.27 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: 2
• Log P: 0.54
• LOG S: -2.45
• 极化表面积: 103.27 Å^2
• 可自由旋转的化学键: 6