methyl (2S)-2-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-3-phenylpropanoate

• ChemBase编号: 334719
• 分子式: C21H21FN2O4
• 平均质量: 384.4008432
• 单一同位素质量: 384.14853538
• SMILES: C1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O4/c1-27-21(26)18(12-14-5-3-2-4-6-14)23-20(25)19-13-17(24-28-19)11-15-7-9-16(22)10-8-15/h2-10,18-19H,11-13H2,1H3,(H,23,25)/t18-,19?/m0/s1
• InChIKey: XCGXNRPRIVGCAS-OYKVQYDMSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)-3-phenylpropanoate
• 别名: methyl N-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 11.395494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3623106
• LogD (pH = 7.4): 3.3646753
• Log P: 3.364745
• 摩尔折射率: 100.0928 cm^3
• 极化性: 38.858616 Å^3
• 极化表面积: 76.99 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: 4.24
• LOG S: -4.48
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 7