N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 329970
• 分子式: C24H24N4O5
• 平均质量: 448.47116
• 单一同位素质量: 448.17466989
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)c3noc(c3)CC)ccc2)c(oc(c1)C)C
• Canonical SMILES: CCc1onc(c1)C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C24H24N4O5/c1-5-18-11-20(28-33-18)23(30)25-12-21-15(4)32-24(27-21)16-7-6-8-17(10-16)26-22(29)19-9-13(2)31-14(19)3/h6-11H,5,12H2,1-4H3,(H,25,30)(H,26,29)
• InChIKey: HHUGYLIPXKRHOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-({2-[3-(2,5-dimethylfuran-3-amido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-5-ethyl-1,2-oxazole-3-carboxamide
• 别名: N-[(2-{3-[(2,5-dimethyl-3-furoyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-ethyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.787136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.123458
• LogD (pH = 7.4): 3.123446
• Log P: 3.1234624
• 摩尔折射率: 134.1742 cm^3
• 极化性: 45.28309 Å^3
• 极化表面积: 123.4 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: 7
• 质子供体: 2
• Log P: 2.92
• LOG S: -7.15
• 极化表面积: 123.4 Å^2
• 可自由旋转的化学键: 6