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

• ChemBase ID: 522609
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(3-benzyl-4,5-dihydro-1,2-oxazol-5-yl)formamido]-3-phenylpropanoate
• Synonyms: methyl N-[(3-benzyl-4,5-dihydro-5-isoxazolyl)carbonyl]-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.084202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2155318
• LogD (pH = 7.4): 3.2219524
• Log P: 3.2220428
• Molar Refractivity: 99.8764 cm^3
• Polarizability: 39.163322 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -4.11
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 7