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

• ChemBase编号: 595022
• 分子式: C25H26N4O6
• 平均质量: 478.49714
• 单一同位素质量: 478.18523457
• SMILES: n1c(oc(c1CNC(=O)c1noc(c1)CCC)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1noc(c1)CCC
• InChI: InChI=1S/C25H26N4O6/c1-4-5-18-12-20(29-35-18)23(30)26-13-21-15(2)33-25(28-21)16-6-8-17(9-7-16)27-24(31)22-11-10-19(34-22)14-32-3/h6-12H,4-5,13-14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: KIVLOLHDNULCJH-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-propyl-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-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 10.938399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8846812
• LogD (pH = 7.4): 2.8845685
• Log P: 2.8846877
• 摩尔折射率: 139.7979 cm^3
• 极化性: 47.98456 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: 2.56
• LOG S: -6.87
• 极化表面积: 132.63 Å^2
• 可自由旋转的化学键: 7