2,6-difluoro-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide

• ChemBase编号: 326698
• 分子式: C21H19F2N3O4
• 平均质量: 415.3900664
• 单一同位素质量: 415.13436254
• SMILES: n1c(oc(c1CNC(=O)c1c(F)cccc1F)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C21H19F2N3O4/c1-12-17(10-24-20(28)19-15(22)7-4-8-16(19)23)26-21(30-12)13-5-3-6-14(9-13)25-18(27)11-29-2/h3-9H,10-11H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: LGIUVEXFVBTVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• IUPAC传统名: 2,6-difluoro-N-({2-[3-(2-methoxyacetamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)benzamide
• 别名: 2,6-difluoro-N-[(2-{3-[(methoxyacetyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.477363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.368718
• LogD (pH = 7.4): 2.3686905
• Log P: 2.368723
• 摩尔折射率: 116.8334 cm^3
• 极化性: 39.483944 Å^3
• 极化表面积: 93.46 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: 2
• Log P: 1.4
• LOG S: -5.85
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6