3-(2H-1,3-benzodioxol-5-ylmethyl)-N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1,2-oxazole-5-carboxamide

• ChemBase ID: 493861
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: c1(C(=O)N(C[C@H]2NC(=O)CC2)Cc2ccccc2)cc(no1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)c1onc(c1)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C24H23N3O5/c28-23-9-7-18(25-23)14-27(13-16-4-2-1-3-5-16)24(29)22-12-19(26-32-22)10-17-6-8-20-21(11-17)31-15-30-20/h1-6,8,11-12,18H,7,9-10,13-15H2,(H,25,28)/t18-/m0/s1
• InChIKey: RORVGZDFHZNCTC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-N-benzyl-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1,2-oxazole-5-carboxamide
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-N-{[(2S)-5-oxo-2-pyrrolidinyl]methyl}-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.628126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1778338
• LogD (pH = 7.4): 2.177834
• Log P: 2.1778343
• Molar Refractivity: 115.9013 cm^3
• Polarizability: 44.138187 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.11
• LOG S: -2.82
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 7