N-[3-(4-{[(2S)-2-acetamido-4-(methylsulfanyl)butanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]benzamide

• ChemBase编号: 414868
• 分子式: C25H28N4O4S
• 平均质量: 480.57922
• 单一同位素质量: 480.1831264
• SMILES: n1c(oc(c1CNC(=O)[C@@H](NC(=O)C)CCSC)C)c1cc(NC(=O)c2ccccc2)ccc1
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1nc(oc1C)c1cccc(c1)NC(=O)c1ccccc1)NC(=O)C
• InChI: InChI=1S/C25H28N4O4S/c1-16-22(15-26-24(32)21(12-13-34-3)27-17(2)30)29-25(33-16)19-10-7-11-20(14-19)28-23(31)18-8-5-4-6-9-18/h4-11,14,21H,12-13,15H2,1-3H3,(H,26,32)(H,27,30)(H,28,31)/t21-/m0/s1
• InChIKey: XBKYKNJNJHYQSL-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[(2S)-2-acetamido-4-(methylsulfanyl)butanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]benzamide
• IUPAC传统名: N-[3-(4-{[(2S)-2-acetamido-4-(methylsulfanyl)butanamido]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]benzamide
• 别名: N-[3-(4-{[(N-acetyl-L-methionyl)amino]methyl}-5-methyl-1,3-oxazol-2-yl)phenyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.313027
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3723454
• LogD (pH = 7.4): 2.3723452
• Log P: 2.37235
• 摩尔折射率: 144.3333 cm^3
• 极化性: 51.170315 Å^3
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.36
• LOG S: -6.4
• 极化表面积: 113.33 Å^2
• 可自由旋转的化学键: 9