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

• ChemBase编号: 420882
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: n1c(oc(c1CNC(=O)C)C)c1cc(NC(=O)COc2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)C)COc1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O4/c1-14-7-9-19(10-8-14)28-13-21(27)24-18-6-4-5-17(11-18)22-25-20(15(2)29-22)12-23-16(3)26/h4-11H,12-13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: QJMBVVBNPZTFQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4335866
• LogD (pH = 7.4): 2.4335873
• Log P: 2.4335911
• 摩尔折射率: 120.28 cm^3
• 极化性: 41.996838 Å^3
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.05
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 7