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

• ChemBase编号: 453191
• 分子式: C30H31N3O4
• 平均质量: 497.58484
• 单一同位素质量: 497.23145649
• SMILES: n1c(oc(c1CNC(=O)CCCc1ccccc1)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(NCc1nc(oc1C)c1cccc(c1)NC(=O)COc1ccc(cc1)C)CCCc1ccccc1
• InChI: InChI=1S/C30H31N3O4/c1-21-14-16-26(17-15-21)36-20-29(35)32-25-12-7-11-24(18-25)30-33-27(22(2)37-30)19-31-28(34)13-6-10-23-8-4-3-5-9-23/h3-5,7-9,11-12,14-18H,6,10,13,19-20H2,1-2H3,(H,31,34)(H,32,35)
• InChIKey: AIDVRHAHLTVBFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450891
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.1570635
• LogD (pH = 7.4): 5.1570644
• Log P: 5.1570683
• 摩尔折射率: 154.2039 cm^3
• 极化性: 55.27151 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.62
• LOG S: -7.94
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 11