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

• ChemBase编号: 755659
• 分子式: C25H24N4O5
• 平均质量: 460.48186
• 单一同位素质量: 460.17466989
• SMILES: n1c(oc(c1CNC(=O)c1c(nco1)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)c1ocnc1C)C)COc1ccc(cc1)C
• InChI: InChI=1S/C25H24N4O5/c1-15-7-9-20(10-8-15)32-13-22(30)28-19-6-4-5-18(11-19)25-29-21(17(3)34-25)12-26-24(31)23-16(2)27-14-33-23/h4-11,14H,12-13H2,1-3H3,(H,26,31)(H,28,30)
• InChIKey: LSTPHDJWCNTSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.768564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2810233
• LogD (pH = 7.4): 2.2810113
• Log P: 2.281028
• 摩尔折射率: 136.1289 cm^3
• 极化性: 47.31702 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: 2.38
• LOG S: -6.54
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 8