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

• ChemBase编号: 353455
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: n1c(oc(c1CNC(=O)c1c(nccc1)C)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cccnc1C
• InChI: InChI=1S/C25H24N4O5/c1-15-20(5-4-12-26-15)23(30)27-13-21-16(2)33-25(29-21)17-6-8-18(9-7-17)28-24(31)22-11-10-19(34-22)14-32-3/h4-12H,13-14H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: WHIWBVGBBMUPHN-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]-2-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methylpyridine-3-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 10.963187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8358104
• LogD (pH = 7.4): 1.8806181
• Log P: 1.8813372
• 摩尔折射率: 136.8878 cm^3
• 极化性: 47.36611 Å^3
• 极化表面积: 119.49 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: 1.86
• LOG S: -6.48
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 7