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

• ChemBase编号: 658335
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: n1c(oc(c1CNC(=O)c1c(onc1C)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1c(C)noc1C)C)COc1ccc(cc1)C
• InChI: InChI=1S/C26H26N4O5/c1-15-8-10-21(11-9-15)33-14-23(31)28-20-7-5-6-19(12-20)26-29-22(17(3)34-26)13-27-25(32)24-16(2)30-35-18(24)4/h5-12H,13-14H2,1-4H3,(H,27,32)(H,28,31)
• InChIKey: IKTBMFXQFFPMDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.366272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9832284
• LogD (pH = 7.4): 2.9832377
• Log P: 2.9832423
• 摩尔折射率: 142.1337 cm^3
• 极化性: 49.074814 Å^3
• 极化表面积: 119.49 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: 7
• 质子供体: 2
• Log P: 2.67
• LOG S: -7.21
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 8