1-ethyl-N-[(2-{3-[2-(4-methoxyphenyl)acetamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 487139
• 分子式: C26H27N5O4
• 平均质量: 473.52368
• 单一同位素质量: 473.20630437
• SMILES: n1c(oc(c1CNC(=O)c1cn(nc1)CC)C)c1cc(NC(=O)Cc2ccc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1cnn(c1)CC
• InChI: InChI=1S/C26H27N5O4/c1-4-31-16-20(14-28-31)25(33)27-15-23-17(2)35-26(30-23)19-6-5-7-21(13-19)29-24(32)12-18-8-10-22(34-3)11-9-18/h5-11,13-14,16H,4,12,15H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: XLKNJYWWZLCYOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.7187595
• LogD (pH = 7.4): 2.718776
• Log P: 2.7187772
• 摩尔折射率: 154.7843 cm^3
• 极化性: 50.031677 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.048271
• 质子受体: 5

Provided by Chembridge

• 质子供体: 2
• Log P: 2.68
• LOG S: -7.17
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7