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

• ChemBase编号: 854738
• 分子式: C27H23N5O5
• 平均质量: 497.50202
• 单一同位素质量: 497.16991886
• SMILES: n1c(oc(c1CNC(=O)c1c2nccnc2ccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C27H23N5O5/c1-16-22(14-30-25(33)20-4-3-5-21-24(20)29-13-12-28-21)32-27(36-16)17-6-8-18(9-7-17)31-26(34)23-11-10-19(37-23)15-35-2/h3-13H,14-15H2,1-2H3,(H,30,33)(H,31,34)
• InChIKey: NJBZUZOYBJQJCB-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]quinoxaline-5-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]quinoxaline-5-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.9633875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.293462
• LogD (pH = 7.4): 2.293359
• Log P: 2.293472
• 摩尔折射率: 145.8456 cm^3
• 极化性: 52.205334 Å^3
• 极化表面积: 132.38 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: 2.28
• LOG S: -6.75
• 极化表面积: 132.38 Å^2
• 可自由旋转的化学键: 7