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

• ChemBase编号: 530319
• 分子式: C26H23N5O5
• 平均质量: 485.49132
• 单一同位素质量: 485.16991886
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1nc2n(c1)cccc2)C
• InChI: InChI=1S/C26H23N5O5/c1-16-20(13-27-24(32)21-14-31-12-4-3-5-23(31)29-21)30-26(35-16)17-6-8-18(9-7-17)28-25(33)22-11-10-19(36-22)15-34-2/h3-12,14H,13,15H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: LOZKVJZMTAZHQS-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]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1352246
• LogD (pH = 7.4): 2.1396227
• Log P: 2.1397934
• 摩尔折射率: 143.9596 cm^3
• 极化性: 49.473305 Å^3
• 极化表面积: 123.9 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: 8
• 质子供体: 2
• Log P: 2.6
• LOG S: -6.91
• 极化表面积: 123.9 Å^2
• 可自由旋转的化学键: 7