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

• ChemBase编号: 363357
• 分子式: C25H23N3O5
• 平均质量: 445.46722
• 单一同位素质量: 445.16377085
• SMILES: n1c(oc(c1CNC(=O)c1ccccc1)C)c1ccc(NC(=O)c2oc(cc2)COC)cc1
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ccccc1
• InChI: InChI=1S/C25H23N3O5/c1-16-21(14-26-23(29)17-6-4-3-5-7-17)28-25(32-16)18-8-10-19(11-9-18)27-24(30)22-13-12-20(33-22)15-31-2/h3-13H,14-15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: RMJAUPAVWSYNIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(phenylformamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-2-carboxamide
• IUPAC传统名: 5-(methoxymethyl)-N-(4-{5-methyl-4-[(phenylformamido)methyl]-1,3-oxazol-2-yl}phenyl)furan-2-carboxamide
• 别名: N-(4-{4-[(benzoylamino)methyl]-5-methyl-1,3-oxazol-2-yl}phenyl)-5-(methoxymethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.963512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.967633
• LogD (pH = 7.4): 2.9675267
• Log P: 2.9676394
• 摩尔折射率: 134.4532 cm^3
• 极化性: 46.479595 Å^3
• 极化表面积: 106.6 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: 6
• 质子供体: 2
• Log P: 2.45
• LOG S: -6.55
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7