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

• ChemBase编号: 522609
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)ON=C(C1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C1ON=C(C1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H22N2O4/c1-26-21(25)18(13-16-10-6-3-7-11-16)22-20(24)19-14-17(23-27-19)12-15-8-4-2-5-9-15/h2-11,18-19H,12-14H2,1H3,(H,22,24)/t18-,19?/m0/s1
• InChIKey: DMGOTQUPNJHDOE-OYKVQYDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.084202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2155318
• LogD (pH = 7.4): 3.2219524
• Log P: 3.2220428
• 摩尔折射率: 99.8764 cm^3
• 极化性: 39.163322 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: 4.1
• LOG S: -4.11
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 7