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

• ChemBase编号: 483947
• 分子式: C18H17F2N3O3S
• 平均质量: 393.4076864
• 单一同位素质量: 393.09586886
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C18H17F2N3O3S/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(19)7-14(16)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,24)
• InChIKey: WDMFSRRJHPWAAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.175494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0396714
• LogD (pH = 7.4): 3.0408196
• Log P: 3.0408409
• 摩尔折射率: 95.9844 cm^3
• 极化性: 35.420513 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: 3.0
• LOG S: -6.44
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7