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

• ChemBase编号: 371161
• 分子式: C26H24ClN3O5
• 平均质量: 493.93886
• 单一同位素质量: 493.14044856
• SMILES: c1(C(=O)Nc2cc(c3nc(c(o3)C)CNC(=O)COc3c(Cl)cccc3)ccc2)c(oc(c1)C)C
• Canonical SMILES: O=C(COc1ccccc1Cl)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C26H24ClN3O5/c1-15-11-20(16(2)34-15)25(32)29-19-8-6-7-18(12-19)26-30-22(17(3)35-26)13-28-24(31)14-33-23-10-5-4-9-21(23)27/h4-12H,13-14H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: FSXKYDHOPHWVLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.747433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9177523
• LogD (pH = 7.4): 3.917739
• Log P: 3.917757
• 摩尔折射率: 143.5269 cm^3
• 极化性: 50.284195 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: 3.83
• LOG S: -7.01
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 8