5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 783850
• 分子式: C18H17ClFN3O3S
• 平均质量: 409.8622832
• 单一同位素质量: 409.06631832
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H17ClFN3O3S/c1-10-11(2)27-17(22-10)5-6-21-18(24)15-8-13(26-23-15)9-25-16-4-3-12(20)7-14(16)19/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,24)
• InChIKey: LFBMESWHMDTUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-fluorophenoxymethyl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.501014
• LogD (pH = 7.4): 3.5021625
• Log P: 3.5021834
• 摩尔折射率: 100.5728 cm^3
• 极化性: 37.603096 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.54
• LOG S: -6.82
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7