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

• ChemBase编号: 326409
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: n1c(oc(c1CNC(=O)Cc1c(onc1C)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1oc(c(n1)CNC(=O)Cc1c(C)noc1C)C)COc1ccc(cc1)C
• InChI: InChI=1S/C27H28N4O5/c1-16-8-10-22(11-9-16)34-15-26(33)29-21-7-5-6-20(12-21)27-30-24(19(4)35-27)14-28-25(32)13-23-17(2)31-36-18(23)3/h5-12H,13-15H2,1-4H3,(H,28,32)(H,29,33)
• InChIKey: NVBIZZKASMRPSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.391239
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9633558
• LogD (pH = 7.4): 2.9634027
• Log P: 2.9634078
• 摩尔折射率: 146.1851 cm^3
• 极化性: 51.11456 Å^3
• 极化表面积: 119.49 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: 2.33
• LOG S: -7.01
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 9