methyl 4-(4-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

• ChemBase ID: 854236
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1nc(c(o1)C)CN(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C25H27N3O4/c1-17-22(27-24(32-17)19-8-10-20(11-9-19)25(30)31-2)16-28(14-18-6-4-3-5-7-18)15-21-12-13-23(29)26-21/h3-11,21H,12-16H2,1-2H3,(H,26,29)/t21-/m0/s1
• InChIKey: PIVGYHJRWZLPEJ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(4-{[benzyl({[(2S)-5-oxopyrrolidin-2-yl]methyl})amino]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
• Synonyms: methyl 4-{4-[(benzyl{[(2S)-5-oxo-2-pyrrolidinyl]methyl}amino)methyl]-5-methyl-1,3-oxazol-2-yl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.046533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5774482
• LogD (pH = 7.4): 3.0168934
• Log P: 3.1989202
• Molar Refractivity: 131.6362 cm^3
• Polarizability: 47.25538 Å^3
• Polar Surface Area: 84.67 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: 3.06
• LOG S: -3.67
• Polar Surface Area: 84.67 Å^2
• Rotatable Bonds: 8