methyl (2S)-2-phenyl-2-{[3-(2-phenylethyl)-1,2-oxazol-5-yl]formamido}acetate

• ChemBase编号: 826909
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(C(=O)N[C@H](C(=O)OC)c2ccccc2)onc(c1)CCc1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1onc(c1)CCc1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-26-21(25)19(16-10-6-3-7-11-16)22-20(24)18-14-17(23-27-18)13-12-15-8-4-2-5-9-15/h2-11,14,19H,12-13H2,1H3,(H,22,24)/t19-/m0/s1
• InChIKey: VGFDXFZLGUDLRD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-phenyl-2-{[3-(2-phenylethyl)-1,2-oxazol-5-yl]formamido}acetate
• IUPAC传统名: methyl (2S)-2-phenyl-2-{[3-(2-phenylethyl)-1,2-oxazol-5-yl]formamido}acetate
• 别名: methyl (2S)-phenyl({[3-(2-phenylethyl)-5-isoxazolyl]carbonyl}amino)acetate

理论计算性质

JChem

• Acid pKa: 11.54566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.302693
• LogD (pH = 7.4): 3.3026667
• Log P: 3.302694
• 摩尔折射率: 100.4786 cm^3
• 极化性: 38.166092 Å^3
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.2
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 7