methyl (2S)-2-{[5-(3,4-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate

• ChemBase ID: 515854
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1noc(c1)COc1ccc(c(c1)C)C)CC(C)C
• InChI: InChI=1S/C20H26N2O5/c1-12(2)8-18(20(24)25-5)21-19(23)17-10-16(27-22-17)11-26-15-7-6-13(3)14(4)9-15/h6-7,9-10,12,18H,8,11H2,1-5H3,(H,21,23)/t18-/m0/s1
• InChIKey: RXYIPCVNHJOKDQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(3,4-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{[5-(3,4-dimethylphenoxymethyl)-1,2-oxazol-3-yl]formamido}-4-methylpentanoate
• Synonyms: methyl N-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-L-leucinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243774
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7583554
• LogD (pH = 7.4): 3.75835
• Log P: 3.7583554
• Molar Refractivity: 101.16 cm^3
• Polarizability: 38.49447 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.27
• LOG S: -5.74
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7