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

• ChemBase编号: 331340
• 分子式: C26H26N4O5
• 平均质量: 474.50844
• 单一同位素质量: 474.19031995
• SMILES: n1c(oc(c1CNC(=O)c1c(nco1)C)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1ocnc1C
• InChI: InChI=1S/C26H26N4O5/c1-16-24(34-15-28-16)25(32)27-14-22-17(2)35-26(30-22)19-7-9-20(10-8-19)29-23(31)13-6-18-4-11-21(33-3)12-5-18/h4-5,7-12,15H,6,13-14H2,1-3H3,(H,27,32)(H,29,31)
• InChIKey: XYAYMGPCQDFIEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.861882
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3719351
• LogD (pH = 7.4): 2.371927
• Log P: 2.3719404
• 摩尔折射率: 140.9117 cm^3
• 极化性: 49.225544 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: 2.38
• LOG S: -6.62
• 极化表面积: 119.49 Å^2
• 可自由旋转的化学键: 8