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

• ChemBase编号: 401923
• 分子式: C24H22N4O5
• 平均质量: 446.45528
• 单一同位素质量: 446.15901982
• SMILES: n1c(oc(c1CNC(=O)c1cnccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cccnc1
• InChI: InChI=1S/C24H22N4O5/c1-15-20(13-26-22(29)17-4-3-11-25-12-17)28-24(32-15)16-5-7-18(8-6-16)27-23(30)21-10-9-19(33-21)14-31-2/h3-12H,13-14H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: ZNOOVTGTSRRNRF-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]pyridine-3-carboxamide
• IUPAC传统名: N-[(2-{4-[5-(methoxymethyl)furan-2-amido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: N-{[2-(4-{[5-(methoxymethyl)-2-furoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}nicotinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 1.7
• LOG S: -5.92

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.962568
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7448865
• LogD (pH = 7.4): 1.7497897
• Log P: 1.749967
• 摩尔折射率: 132.2963 cm^3
• 极化性: 45.60475 Å^3
• 极化表面积: 119.49 Å^2