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

• ChemBase编号: 596594
• 分子式: C26H25N3O6
• 平均质量: 475.4932
• 单一同位素质量: 475.17433554
• SMILES: n1c(oc(c1CNC(=O)COc1c(OC)cccc1)C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C26H25N3O6/c1-16-20(11-12-33-16)25(31)28-19-8-6-7-18(13-19)26-29-21(17(2)35-26)14-27-24(30)15-34-23-10-5-4-9-22(23)32-3/h4-13H,14-15H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: XCSFNIQKRMCUGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.75191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.956475
• LogD (pH = 7.4): 2.9564614
• Log P: 2.9564795
• 摩尔折射率: 140.0356 cm^3
• 极化性: 49.142563 Å^3
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.45
• LOG S: -5.4
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 8