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

• ChemBase编号: 376007
• 分子式: C21H18F3N3O4
• 平均质量: 433.3805296
• 单一同位素质量: 433.12494073
• SMILES: n1c(oc(c1CNC(=O)c1c(c(ccc1F)F)F)C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1c(F)ccc(c1F)F)C
• InChI: InChI=1S/C21H18F3N3O4/c1-11-16(9-25-20(29)18-14(22)6-7-15(23)19(18)24)27-21(31-11)12-4-3-5-13(8-12)26-17(28)10-30-2/h3-8H,9-10H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: WVBVJGZLRTUWGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.965252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.511419
• LogD (pH = 7.4): 2.5113199
• Log P: 2.5114248
• 摩尔折射率: 117.0498 cm^3
• 极化性: 39.262257 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: 1.5
• LOG S: -6.17
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 6