methyl (2S)-2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]formamido}-3-phenylpropanoate

• ChemBase ID: 465389
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: c1(C(=O)N[C@H](C(=O)OC)Cc2ccccc2)cc(no1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1onc(c1)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C22H20N2O6/c1-27-22(26)17(10-14-5-3-2-4-6-14)23-21(25)20-12-16(24-30-20)9-15-7-8-18-19(11-15)29-13-28-18/h2-8,11-12,17H,9-10,13H2,1H3,(H,23,25)/t17-/m0/s1
• InChIKey: BFCYHMLMDWVMII-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]formamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-1,2-oxazol-5-yl]formamido}-3-phenylpropanoate
• Synonyms: methyl N-{[3-(1,3-benzodioxol-5-ylmethyl)-5-isoxazolyl]carbonyl}-L-phenylalaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7700193
• LogD (pH = 7.4): 2.7699919
• Log P: 2.7700202
• Molar Refractivity: 106.3995 cm^3
• Polarizability: 40.763668 Å^3
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.0
• LOG S: -4.95
• Polar Surface Area: 99.89 Å^2
• Rotatable Bonds: 7