N-[(2-{3-[2-(4-methoxyphenyl)acetamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methylfuran-3-carboxamide

• ChemBase编号: 516753
• 分子式: C26H25N3O5
• 平均质量: 459.4938
• 单一同位素质量: 459.17942092
• SMILES: n1c(oc(c1CNC(=O)c1c(occ1)C)C)c1cc(NC(=O)Cc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1ccoc1C)C
• InChI: InChI=1S/C26H25N3O5/c1-16-22(11-12-33-16)25(31)27-15-23-17(2)34-26(29-23)19-5-4-6-20(14-19)28-24(30)13-18-7-9-21(32-3)10-8-18/h4-12,14H,13,15H2,1-3H3,(H,27,31)(H,28,30)
• InChIKey: DUOAKGMOIQMZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{3-[2-(4-methoxyphenyl)acetamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methylfuran-3-carboxamide
• IUPAC传统名: N-[(2-{3-[2-(4-methoxyphenyl)acetamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-2-methylfuran-3-carboxamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)acetyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 13.549668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2739115
• LogD (pH = 7.4): 3.2739155
• Log P: 3.273916
• 摩尔折射率: 138.7954 cm^3
• 极化性: 48.25129 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: 2.8
• LOG S: -6.76
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 7