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

• ChemBase编号: 378031
• 分子式: C26H28N4O6
• 平均质量: 492.52372
• 单一同位素质量: 492.20088464
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)CC(C)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1noc(c1)CC(C)C
• InChI: InChI=1S/C26H28N4O6/c1-15(2)11-20-12-21(30-36-20)24(31)27-13-22-16(3)34-26(29-22)17-5-7-18(8-6-17)28-25(32)23-10-9-19(35-23)14-33-4/h5-10,12,15H,11,13-14H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: NXIQQKHUTZUUJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.938232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1717002
• LogD (pH = 7.4): 3.1715875
• Log P: 3.1717067
• 摩尔折射率: 144.3465 cm^3
• 极化性: 49.81642 Å^3
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 2.96
• LOG S: -7.12
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 8