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

• ChemBase编号: 707146
• 分子式: C26H25N3O4S
• 平均质量: 475.5594
• 单一同位素质量: 475.1565773
• SMILES: n1c(oc(c1CNC(=O)c1cscc1)C)c1ccc(NC(=O)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1ccc(cc1)c1nc(c(o1)C)CNC(=O)c1cscc1
• InChI: InChI=1S/C26H25N3O4S/c1-17-23(15-27-25(31)20-13-14-34-16-20)29-26(33-17)19-6-8-21(9-7-19)28-24(30)12-5-18-3-10-22(32-2)11-4-18/h3-4,6-11,13-14,16H,5,12,15H2,1-2H3,(H,27,31)(H,28,30)
• InChIKey: YTDFRXXIFWMGJC-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]thiophene-3-carboxamide
• IUPAC传统名: N-[(2-{4-[3-(4-methoxyphenyl)propanamido]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]thiophene-3-carboxamide
• 别名: N-{[2-(4-{[3-(4-methoxyphenyl)propanoyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.574034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.159115
• LogD (pH = 7.4): 4.159119
• Log P: 4.1591196
• 摩尔折射率: 142.8391 cm^3
• 极化性: 50.116184 Å^3
• 极化表面积: 93.46 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: 5
• 质子供体: 2
• Log P: 4.09
• LOG S: -7.58
• 极化表面积: 93.46 Å^2
• 可自由旋转的化学键: 8