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

• ChemBase编号: 372983
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(C(=O)Nc2c(c3nc(c(o3)C)CNC(=O)c3noc(c3)CCC)cccc2)c(oc(c1)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C25H26N4O5/c1-5-8-17-12-21(29-34-17)24(31)26-13-22-16(4)33-25(28-22)18-9-6-7-10-20(18)27-23(30)19-11-14(2)32-15(19)3/h6-7,9-12H,5,8,13H2,1-4H3,(H,26,31)(H,27,30)
• InChIKey: CJBJAOXOVNBXJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5680277
• LogD (pH = 7.4): 3.5680106
• Log P: 3.5680313
• 摩尔折射率: 138.7752 cm^3
• 极化性: 47.1193 Å^3
• 极化表面积: 123.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.42
• LOG S: -7.23
• 极化表面积: 123.4 Å^2
• 可自由旋转的化学键: 6